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name Structure Reference Source Properties Activities Metabolism

Alprenolol

AlkaPlorer ID: AK318565

Synonym: None

IUPAC Name: 1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol

Structure

SMILES: C=CCC1=CC=CC=C1OCC(O)CNC(C)C

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InChI: InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3

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InChIKey: PAZJSJFMUHDSTF-UHFFFAOYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Piper nigrum Piper Piperaceae Piperales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 249.354

TPSA？: 41.49

MolLogP？: 2.1528

Number of H-Donors: 2

Number of H-Acceptors: 3

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bos taurus Beta-2 adrenergic receptor -Delta G 13.35 None 10.1021/jm00401a004
Bos taurus Beta-2 adrenergic receptor IC50 2.98 nM 10.1021/jm00350a009
Bos taurus Beta-2 adrenergic receptor Ratio 0.61 None 10.1021/jm00350a009
Candida albicans Candida albicans IC50 nan nM 10.1016/s0960-894x(01)00319-5
Cavia porcellus Cavia porcellus Log B/F -0.158 None 10.1021/jm00179a017
Homo sapiens Acetylcholinesterase AC50 300.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A2a receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A3 receptor AC50 300.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adrenergic receptor beta Activity 0.15 None 10.1016/S0960-894X(97)00046-2
Homo sapiens Adrenergic receptor beta IC50 2.3 nM 10.1016/s0960-894x(01)00319-5
Homo sapiens Adrenergic receptor beta ISA nan None 10.1021/jm00119a004
Homo sapiens Alpha-1a adrenergic receptor AC50 300.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1a adrenergic receptor AC50 7529.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor AC50 300.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2b adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2c adrenergic receptor AC50 14422.1 nM 10.1038/s41467-023-40064-9
Homo sapiens Androgen Receptor AC50 300.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Ataxin-2 Potency 31622.8 nM None
Homo sapiens Beta-1 adrenergic receptor AC50 6.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-1 adrenergic receptor Activity 46.4 % 10.1021/jm2008562
Homo sapiens Beta-1 adrenergic receptor IC50 4.88 nM 10.1021/jm00350a009
Homo sapiens Beta-1 adrenergic receptor IC50 13.8 nM 10.1021/acs.jmedchem.9b00595
Homo sapiens Beta-1 adrenergic receptor Kd 4.266 nM 10.1021/jm2008562
Homo sapiens Beta-1 adrenergic receptor Kd 11.22 nM 10.1021/jm2008562
Homo sapiens Beta-1 adrenergic receptor Kd 177.83 nM 10.1021/jm2008562
Homo sapiens Beta-1 adrenergic receptor Ki 2.818 nM 10.1021/acs.jmedchem.9b00595
Homo sapiens Beta-1 adrenergic receptor Selectivity nan None 10.1021/jm00119a004
Homo sapiens Beta-2 adrenergic receptor AC50 1.1 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-2 adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-2 adrenergic receptor Activity 52.8 % 10.1021/jm2008562
Homo sapiens Beta-2 adrenergic receptor -Delta G 9.64 None 10.1021/jm00401a004
Homo sapiens Beta-2 adrenergic receptor -Delta G 12.66 None 10.1021/jm00401a004
Homo sapiens Beta-2 adrenergic receptor IC50 1.148 nM 10.1021/acs.jmedchem.9b00595
Homo sapiens Beta-2 adrenergic receptor IC50 3.3 nM 10.1039/C8MD00412A
Homo sapiens Beta-2 adrenergic receptor IC50 5.495 nM 10.1021/acs.jmedchem.9b00595
Homo sapiens Beta-2 adrenergic receptor Inhibition nan % 10.1021/acs.jmedchem.9b00595
Homo sapiens Beta-2 adrenergic receptor K 0.15 /min 10.1021/acs.jmedchem.9b00595
Homo sapiens Beta-2 adrenergic receptor K 10.3 10'7/M/min 10.1021/acs.jmedchem.9b00595
Homo sapiens Beta-2 adrenergic receptor Ka 8.11 10'5/M/s 10.1021/ml400312j
Homo sapiens Beta-2 adrenergic receptor Kd 0.2951 nM 10.1021/jm2008562
Homo sapiens Beta-2 adrenergic receptor Kd 0.5012 nM 10.1021/jm2008562
Homo sapiens Beta-2 adrenergic receptor Kd 0.79 nM 10.1021/ml400312j
Homo sapiens Beta-2 adrenergic receptor Kd 1.445 nM 10.1021/acs.jmedchem.9b00595
Homo sapiens Beta-2 adrenergic receptor Kd 1.45 nM 10.1021/acs.jmedchem.9b00595
Homo sapiens Beta-2 adrenergic receptor Ki 0.5 nM 10.1039/C8MD00412A
Homo sapiens Beta-2 adrenergic receptor Ki 1.0 nM 10.1021/ml400312j
Homo sapiens Beta-2 adrenergic receptor Ki 1.2 nM 10.1021/acs.jmedchem.9b00595
Homo sapiens Beta-2 adrenergic receptor Ki 1.202 nM 10.1021/acs.jmedchem.9b00595
Homo sapiens Beta-2 adrenergic receptor Selectivity nan None 10.1021/jm00119a004
Homo sapiens Beta-2 adrenergic receptor TIME 0.1113 hr 10.1021/acs.jmedchem.9b00595
Homo sapiens Beta-3 adrenergic receptor Activity 62.4 % 10.1021/jm2008562
Homo sapiens Beta-3 adrenergic receptor Kd 75.86 nM 10.1021/jm2008562
Homo sapiens Beta-3 adrenergic receptor Kd 138.04 nM 10.1021/jm2008562
Homo sapiens Bile salt export pump IC50 133000.0 nM 10.1093/toxsci/kft176
Homo sapiens Bile salt export pump IC50 135000.0 nM 10.1093/toxsci/kfq269
Homo sapiens Bradykinin B2 receptor AC50 14000.1 nM 10.1038/s41467-023-40064-9
Homo sapiens Caco-2 logPapp -4.62 None 10.1016/j.bmc.2009.08.022
Homo sapiens Caco-2 logPapp -4.2 None 10.1016/j.bmc.2011.03.011
Homo sapiens Canalicular multispecific organic anion transporter 1 IC50 133000.0 nM 10.1093/toxsci/kft176
Homo sapiens Canalicular multispecific organic anion transporter 2 IC50 133000.0 nM 10.1093/toxsci/kft176
Homo sapiens Cannabinoid CB1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cerebroside-sulfatase Potency 5.4 nM None
Homo sapiens Cholecystokinin A receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cholecystokinin B receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cyclooxygenase-1 AC50 300.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cyclooxygenase-2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cytochrome P450 2J2 IC50 50000.0 nM 10.1124/dmd.112.048264
Homo sapiens Delta opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens DNA polymerase kappa Potency 33587.5 nM None
Homo sapiens Dopamine D1 receptor AC50 300.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D1 receptor Potency 651.3 nM None
Homo sapiens Dopamine D2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D3 receptor AC50 300.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine transporter AC50 300.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Endothelin receptor ET-A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Equilibrative nucleoside transporter 1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Estrogen receptor alpha AC50 300.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Estrogen receptor alpha AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Gamma-aminobutyric acid receptor subunit alpha-1/alpha-2/beta-2/gamma-2 AC50 300.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Ghrelin receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Glucocorticoid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Hepatocyte CL 49.3 uL.min-1.(10^6cells)-1 10.1124/dmd.111.042309
Homo sapiens HERG AC50 9100.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H3 receptor AC50 300.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histone deacetylase 6 Inhibition -10.66 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition -8.91 % 10.6019/CHEMBL4808148
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 8912.5 nM None
Homo sapiens Homo sapiens % absorbed 93.0 % 10.1021/jm001020e
Homo sapiens Homo sapiens Absorption 93.0 % 10.1021/jm970530e
Homo sapiens Homo sapiens Absorption 96.0 % 10.1021/jm980527a
Homo sapiens Homo sapiens Activity 0.93 % 10.1016/j.ejmech.2009.11.034
Homo sapiens Homo sapiens CL 12.5 mL.min-1.kg-1 10.1124/dmd.111.042309
Homo sapiens Homo sapiens CL 14.4 mL.min-1.kg-1 10.1021/jm901371v
Homo sapiens Homo sapiens CL 15.0 mL.min-1.kg-1 10.1021/jm900403j
Homo sapiens Homo sapiens CL 15.0 mL.min-1.kg-1 10.1021/jm901371v
Homo sapiens Homo sapiens CL_renal 0.6 mL.min-1.kg-1 10.1021/jm900403j
Homo sapiens Homo sapiens CL_renal 0.6 mL.min-1.kg-1 10.1021/jm901371v
Homo sapiens Homo sapiens Fa 0.93 None 10.1021/jm901371v
Homo sapiens Homo sapiens Fa 96.0 % 10.1021/jm991156g
Homo sapiens Homo sapiens FA 96.0 % 10.1021/jm000942e
Homo sapiens Homo sapiens FA 96.0 None 10.1021/jm001101a
Homo sapiens Homo sapiens F_fraction 0.08 None 10.1021/jm901371v
Homo sapiens Homo sapiens Fg 0.23 None 10.1021/jm901371v
Homo sapiens Homo sapiens Fh 0.37 None 10.1021/jm901371v
Homo sapiens Homo sapiens Pc 0.000242 cm s-1 10.1021/jm980313t
Homo sapiens Homo sapiens Pc 242000000.0 cm s-1 10.1021/jm001101a
Homo sapiens Homo sapiens Ratio 1.0 None 10.1021/jm001101a
Homo sapiens Homo sapiens Vdss 3.2 L.kg-1 10.1021/jm901371v
Homo sapiens Kappa opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Melanocortin receptor 3 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Monoamine oxidase A AC50 300.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Monoamine oxidase A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Motilin receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Multidrug resistance-associated protein 4 IC50 133000.0 nM 10.1093/toxsci/kft176
Homo sapiens Mu opioid receptor AC50 300.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Mu opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 300.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 300.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M3 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuronal acetylcholine receptor protein alpha-4 subunit AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuropeptide Y receptor type 1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Norepinephrine transporter AC50 300.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Norepinephrine transporter AC50 29999.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Peptide N-myristoyltransferase IC50 nan nM 10.1016/s0960-894x(01)00319-5
Homo sapiens P-glycoprotein 1 Alpha max 0.05 None 10.1021/jm101421d
Homo sapiens P-glycoprotein 1 Inhibition 5.0 % 10.1021/ml200293c
Homo sapiens P-glycoprotein 1 Inhibition nan % 10.1021/jm101421d
Homo sapiens Phosphodiesterase 3A AC50 300.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 3A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 4A AC50 300.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 4D AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Pregnane X receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Prelamin-A/C Potency 15848.9 nM None
Homo sapiens Progesterone receptor AC50 300.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Progesterone receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 1a (5-HT1a) receptor AC50 14.6 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 1a (5-HT1a) receptor AC50 4800.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 1a (5-HT1a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 1a (5-HT1a) receptor IC50 630.0 nM 10.1039/C8MD00412A
Homo sapiens Serotonin 1a (5-HT1a) receptor Ki 21.6 nM 10.1039/C8MD00412A
Homo sapiens Serotonin 2a (5-HT2a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2b (5-HT2b) receptor AC50 300.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2b (5-HT2b) receptor AC50 16000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2b (5-HT2b) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2c (5-HT2c) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 3a (5-HT3a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin transporter AC50 300.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin transporter AC50 11523.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Serum albumin Log B/F -0.121 None 10.1021/jm00179a017
Homo sapiens Serum albumin Log K' 0.04 None 10.1021/jm010960b
Homo sapiens Solute carrier organic anion transporter family member 1B1 Inhibition 89.01 % 10.1124/mol.112.084152
Homo sapiens Solute carrier organic anion transporter family member 1B3 Inhibition 120.61 % 10.1124/mol.112.084152
Homo sapiens Thrombin AC50 300.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thromboxane A2 receptor AC50 300.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thromboxane A2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Type-1 angiotensin II receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Tyrosine-protein kinase SRC K 1.0 10'7/s/microM 10.1039/C6MD00581K
Homo sapiens Vascular endothelial growth factor receptor 2 AC50 300.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Vasopressin V1a receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Vasopressin V2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Oryctolagus cuniculus Oryctolagus cuniculus Activity nan None 10.1021/jm00011a021
Oryctolagus cuniculus Oryctolagus cuniculus Average IOP 20.6 mmHg 10.1021/jm00011a021
Plasmodium falciparum Plasmodium falciparum Potency 13459.1 nM None
Rattus norvegicus Adrenergic receptor beta Binding 0.0 % 10.1021/jm00355a002
Rattus norvegicus Adrenergic receptor beta Binding 6.7 % 10.1021/jm00355a002
Rattus norvegicus Adrenergic receptor beta Kd 1.51 None 10.1021/jm00355a002
Rattus norvegicus Adrenergic receptor beta Kd 1.7 None 10.1021/jm00355a002
Rattus norvegicus Androgen Receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Beta-1 adrenergic receptor Kapp 0.0077 uM 10.1021/jm00192a022
Rattus norvegicus Beta-2 adrenergic receptor Kapp 0.02 uM 10.1021/jm00192a022
Rattus norvegicus Brain Fu 0.057 None 10.1124/dmd.110.035998
Rattus norvegicus Brain Kp 2.83 None 10.1124/dmd.110.035998
Rattus norvegicus Brain Vd 50.0 L.kg-1 10.1124/dmd.110.035998
Rattus norvegicus Brain Vdu 50.0 ml 10.1021/jm901036q
Rattus norvegicus Cyclooxygenase-1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus GABA receptor alpha-1 subunit AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Glutamate (NMDA) receptor subunit zeta 1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Peripheral myelin protein 22 Potency 25574.8 nM None
Rattus norvegicus Plasma Cp(f) 0.28 uM 10.1021/jm901036q
Rattus norvegicus Plasma Fu 0.18 None 10.1021/jm901371v
Rattus norvegicus Plasma Fu 0.44 None 10.1021/jm901036q
Rattus norvegicus Plasma K(p,uu,CSF) 0.33 None 10.1021/jm901036q
Rattus norvegicus Serotonin 1a (5-HT1a) receptor Ki 117.49 nM 10.1021/jm950410b
Rattus norvegicus Squalene synthetase IC50 4200.0 nM 10.1021/jm00021a003
Rattus norvegicus Voltage-gated L-type calcium channel alpha-1C subunit AC50 30000.0 nM 10.1038/s41467-023-40064-9
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Hit score 0.3773 None 10.1101/2020.04.21.054387
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 19952.62 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 20000.0 nM 10.6019/CHEMBL4651402
None ADMET Activity 96.0 % 10.1021/jm048980b
None ADMET Binding energy 12.9 kCal mol-1 10.1021/jm00378a021
None ADMET Biotransformation nan None 10.1038/s41586-019-1291-3
None ADMET BPR 8.27 None 10.1021/jm901036q
None ADMET CL 13.18 uL.min-1.(10^6cells)-1 10.6019/CHEMBL3301361
None ADMET CL 15.0 mL.min-1.kg-1 10.1124/dmd.108.020479
None ADMET CL 25.1 uL.min-1.(10^6cells)-1 10.1124/dmd.111.042309
None ADMET CL 117.0 mL.min-1.kg-1 10.1124/dmd.111.042309
None ADMET CL 150.0 uL.min-1.(10^6cells)-1 10.6019/CHEMBL3301361
None ADMET delta logD -0.89 None 10.1021/jm0000564
None ADMET eLog D 0.62 None 10.1021/jm0200409
None ADMET F 20.0 % 10.1021/jm0000564
None ADMET F 96.0 % None
None ADMET FA 96.0 % 10.1021/jm049711o
None ADMET Fraction ionised 0.992 None 10.1021/jm0200409
None ADMET Fu 0.028 None 10.1021/jm0200409
None ADMET Fu 0.24 None 10.1021/jm0200409
None ADMET Fu 0.24 None 10.1021/jm030408h
None ADMET Fu 0.27 None 10.1124/dmd.111.042309
None ADMET K(p,uu,brain) 0.38 None 10.1021/jm901036q
None ADMET LD50 278.0 mg.kg-1 10.1016/S0960-894X(97)00046-2
None ADMET LD50 415.1 mg.kg-1 10.1016/S0960-894X(97)00046-2
None ADMET LD50 nan mg.kg-1 10.1016/S0960-894X(97)00046-2
None ADMET log10(%HIA +10) 2.016 None 10.1016/j.ejmech.2010.11.005
None ADMET logPapp -4.43 None 10.1124/dmd.111.041665
None ADMET logPapp -4.39 None 10.1124/dmd.111.041665
None ADMET LogP app -4.7 None 10.1016/j.bmc.2007.03.040
None ADMET LogP app -4.21 None 10.1016/j.bmc.2007.03.040
None ADMET Log Pe -4.0 cm s-1 10.1021/jm001020e
None ADMET Log Pe,max -3.6 None 10.1021/jm001020e
None ADMET logPm -1.02 None 10.1016/j.bmc.2007.03.040
None ADMET Log Po -1.6 None 10.1021/jm001020e
None ADMET MRT 3.6 hr 10.1124/dmd.108.020479
None ADMET Papp 11.5 10^-6 cm/s 10.1016/j.bmc.2007.03.040
None ADMET Papp 61.38 10^-6 cm/s 10.1016/j.bmc.2007.03.040
None ADMET Papp 110.0 cm/s * 10E6 10.1021/jm049711o
None ADMET Papp 160.0 cm/s * 10E6 10.1021/jm049711o
None ADMET Papp 240.0 cm/s * 10E6 10.1021/jm049711o
None ADMET Papp 290.0 cm/s * 10E6 10.1021/jm049711o
None ADMET Papp 88000000.0 cm s-1 10.1021/jm001101a
None ADMET pKa 9.6 None 10.1021/jm00179a017
None ADMET T1/2 2.5 hr 10.1124/dmd.108.020479
None ADMET Vdss 3.2 L.kg-1 10.1021/jm030408h
None ADMET Vdss 3.2 L.kg-1 10.1124/dmd.108.020479
None ADMET Vdss 3.4 L.kg-1 10.1021/jm0200409
None Liposome Other 297.0 None 10.1021/jm991156g
None Liposome Other 480.0 None 10.1021/jm991156g
None NON-PROTEIN TARGET Fu 0.18 None 10.1124/dmd.108.020479
None NON-PROTEIN TARGET Fu 0.9 None 10.1021/jm401963n
None NON-PROTEIN TARGET Fu 0.933 None 10.1124/dmd.111.042309
None No relevant target LogD 0.3 None 10.1021/jm001020e
None No relevant target LogD 0.4 None 10.1021/jm0000564
None No relevant target LogD 0.85 None 10.1021/jm980313t
None No relevant target LogD 0.97 None 10.1021/jm0100990
None No relevant target LogD 1.0 None 10.1021/jm970530e
None No relevant target LogD 1.0 None 10.1124/dmd.111.041665
None No relevant target LogD 1.08 None 10.1124/dmd.111.041665
None No relevant target LogD 1.35 None 10.1021/jf102525e
None No relevant target LogD7.4 0.99 None 10.6019/CHEMBL3301361
None No relevant target log K -0.36 None 10.1021/jm9003945
None No relevant target log K 2.02 None 10.1021/jm9003945
None No relevant target Log Kmemb -0.3 None 10.1021/jm0309001
None No relevant target LogP 1.3 None 10.1021/jm001020e
None No relevant target LogP 2.65 None 10.1016/j.bmc.2007.03.040
None No relevant target LogP 2.89 None 10.1021/jf102525e
None No relevant target LogP 2.99 None 10.1021/jm801441s
None No relevant target LogP 3.1 None 10.1021/jm00179a017
None No relevant target LogP 3.1 None 10.1021/jm7014809
None No relevant target LogP 3.1 None 10.1021/jm9003945
None No relevant target LogP 3.115 None 10.1124/dmd.111.042309
None No relevant target LogP 3.4 None 10.1021/jm7014809
None No relevant target LogP 3.57 None 10.1021/jm801441s
None No relevant target logPapp -4.94 None 10.1021/jf102525e
None No relevant target logPc 0.25 None 10.1021/jm9003945
None No relevant target Log PNalk 1.3 None 10.1021/jm048980b
None No relevant target logS0 -2.83 None 10.1021/jm701587d
None No relevant target permeability 10.9 10'-6 cm/s 10.1039/C8MD00412A
None No relevant target pKa 2.3 None 10.1021/jf102525e
None No relevant target pKa 5.92 None 10.1016/j.bmc.2007.03.040
None No relevant target pKa 9.2 None 10.1021/jm0000564
None No relevant target pKa 9.5 None 10.1124/dmd.111.042309
None No relevant target pKa 9.51 None 10.1007/s11095-013-1232-z
None No relevant target pKa 9.51 None 10.1021/jm0200409
None No relevant target pKa 9.59 None 10.1021/jm9003945
None No relevant target pKa 9.6 None 10.1007/s11095-013-1232-z
None No relevant target pKa 9.6 None 10.1021/jm030408h
None No relevant target pKa 9.6 None 10.1021/jm980313t
None No relevant target pKa 9.7 None 10.1124/dmd.110.035998
None No relevant target Solubility 580.0 ug.mL-1 10.1016/j.bmc.2010.08.003
None Unchecked Ac50 22.39 uM None
None Unchecked Ac50 25.12 uM None
None Unchecked Ac50 28.18 uM None
None Unchecked AC50 22387.2 nM None
None Unchecked AC50 25118.9 nM None
None Unchecked AC50 28183.8 nM None
None Unchecked Activity nan None 10.1038/nchembio801
None Unchecked Potency 1122.0 nM None
None Unchecked Potency 12589.3 nM None
None Unchecked Potency 25929.0 nM None
None Unchecked Potency 28183.8 nM None
None Unchecked Potency 29081.0 nM None
None Unchecked Ratio 2.6 None 10.1021/jm00192a022
None Unchecked Ratio IC50 2.6 None 10.1021/acs.jmedchem.9b00595
None Unchecked Ratio Ki 2.34 None 10.1021/acs.jmedchem.9b00595

Metabolism Information