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name Structure Reference Source Properties Activities Metabolism

Ornidazole; (±)-form

AlkaPlorer ID: AK308737

Synonym: None

IUPAC Name: 1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol

Structure

SMILES: CC1=NC=C([N+](=O)[O-])N1CC(O)CCl

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InChI: InChI=1S/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3

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InChIKey: IPWKIXLWTCNBKN-UHFFFAOYSA-N

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Reference

PubChem CID: 28061

CAS: 16773-42-5

Properties Information

Molecule Weight: 219.628

TPSA？: 81.19

MolLogP？: 0.6994199999999999

Number of H-Donors: 1

Number of H-Acceptors: 5

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Acinetobacter baumannii Acinetobacter baumannii Inhibition 23.52 % 10.6019/CHEMBL4513141
Bacteroides fragilis Bacteroides fragilis MIC 800.0 nM 10.1021/acs.jmedchem.7b00143
Candida albicans Candida albicans Inhibition 2.15 % 10.6019/CHEMBL4513141
Cryptococcus neoformans Cryptococcus neoformans Inhibition -1.25 % 10.6019/CHEMBL4513141
Entamoeba histolytica Entamoeba histolytica IC50 0.28 ug.mL-1 10.1016/j.bmcl.2019.126642
Escherichia coli Escherichia coli Inhibition 5.05 % 10.6019/CHEMBL4513141
Escherichia coli K-12 Beta-lactamase AmpC Potency 15848.9 nM None
Giardia Giardia Potency 1155.4 nM None
Giardia Giardia Potency 14689.2 nM None
Giardia intestinalis Giardia intestinalis Efficacy 92.0 % 10.1021/acs.jmedchem.7b00143
Homo sapiens Acetylcholinesterase AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1a adrenergic receptor AC50 30000.0 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 Androgen Receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Bile salt export pump IC50 133000.0 nM 10.1093/toxsci/kft176
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 Chromobox protein homolog 1 Potency 56234.1 nM None
Homo sapiens Cyclooxygenase-1 AC50 30000.0 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 D3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Estrogen receptor alpha AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Geminin Potency 259.3 nM None
Homo sapiens HERG AC50 30000.0 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 -9.77 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition -5.54 % 10.6019/CHEMBL4808148
Homo sapiens Monoamine oxidase A 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 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 10593.8 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 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Norepinephrine transporter AC50 30000.0 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 30000.0 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 30000.0 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 transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thrombin AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thromboxane A2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Vascular endothelial growth factor receptor 2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Klebsiella pneumoniae Klebsiella pneumoniae Inhibition 14.36 % 10.6019/CHEMBL4513141
Leishmania donovani Leishmania donovani IC50 135970.0 nM 10.6019/CHEMBL3392926
Pseudomonas aeruginosa Pseudomonas aeruginosa Inhibition 9.89 % 10.6019/CHEMBL4513141
Rattus norvegicus GABA receptor alpha-1 subunit AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Rattus norvegicus Amount excreted 11.7 % 10.1021/jm00154a021
Rattus norvegicus Rattus norvegicus Amount excreted 13.2 % 10.1021/jm00154a021
Rattus norvegicus Rattus norvegicus Amount excreted 29.6 % 10.1021/jm00154a021
Rattus norvegicus Rattus norvegicus Amount excreted 36.9 % 10.1021/jm00154a021
Rattus norvegicus Rattus norvegicus Amount excreted 42.1 % 10.1021/jm00154a021
Rattus norvegicus Rattus norvegicus Biliary excretion 1.68 % 10.1021/jm00385a027
Rattus norvegicus Rattus norvegicus Biliary excretion 7.33 % 10.1021/jm00385a027
Rattus norvegicus Rattus norvegicus Biliary excretion 10.58 % 10.1021/jm00385a027
Rattus norvegicus Rattus norvegicus Biliary excretion 12.32 % 10.1021/jm00385a027
Rattus norvegicus Rattus norvegicus Biliary excretion 13.52 % 10.1021/jm00385a027
Rattus norvegicus Rattus norvegicus Biliary excretion 14.72 % 10.1021/jm00385a027
Rattus norvegicus Rattus norvegicus Log BR 2.068 None 10.1021/jm00154a021
Rattus norvegicus Rattus norvegicus Log BR 2.121 None 10.1021/jm00154a021
Rattus norvegicus Rattus norvegicus Log BR 2.471 None 10.1021/jm00154a021
Rattus norvegicus Rattus norvegicus Log BR 2.567 None 10.1021/jm00154a021
Rattus norvegicus Rattus norvegicus Log BR 2.625 None 10.1021/jm00154a021
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 17.05 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Hit score 0.1218 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
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -7.18 % 10.21203/rs.3.rs-23951/v1
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.15 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition index 0.06305 None 10.1101/2020.04.03.023846
Staphylococcus aureus Staphylococcus aureus Inhibition 10.83 % 10.6019/CHEMBL4513141
Trichophyton tonsurans Trichophyton tonsurans MIC 0.8 ug.mL-1 10.1016/j.bmc.2012.04.045
Trypanosoma brucei rhodesiense Trypanosoma brucei rhodesiense IC50 25930.0 nM 10.6019/CHEMBL3392926
Trypanosoma cruzi Trypanosoma cruzi IC50 130080.0 nM 10.6019/CHEMBL3392926
None ADMET Log k' 0.199 None 10.1021/jm00154a021
None NON-PROTEIN TARGET Hepatotoxicity (acute) 0.0 % 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (animal toxicity known) nan None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (benign tumour) 0.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (granulomatous hepatitis) 0.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (mechanism) nan None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (moderate) 0.0 % 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (moderate) 1.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (time to onset) nan None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET IC50 135970.0 nM 10.6019/CHEMBL3392926
None NON-PROTEIN TARGET IC50 407910.0 nM 10.6019/CHEMBL3392926
None No relevant target LogP 0.6 None 10.1021/jm00154a021
None No relevant target LogP 0.6 None 10.1021/jm00385a027
None Unchecked Ac50 8.913 uM None
None Unchecked AC50 8912.5 nM None
None Unchecked Hepatotoxicity (acute) 2.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (association with vascular disease) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (choleostasis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (chronic liver disease) 1.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (cirrhosis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (comment) nan None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (cytolytic) 2.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (malignant tumour) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (severe hepatitis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (steatosis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (successful reintroduction) nan None 10.1016/s0399-8320(04)95062-2
None Unchecked Potency 10000.0 nM None

Metabolism Information