Navigation

name Structure Reference Source Properties Activities Metabolism

Creatinine

AlkaPlorer ID: AK001887

Synonym: 2-Amino-1,5-dihydro-1-methyl-4H-imidazol-4-one, 2-Amino-1-methyl-2-imidazolin-4-one 

IUPAC Name: 2-imino-1-methylimidazolidin-4-one

Structure

SMILES: CN1CC(O)=NC1=N

copy

InChI: InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)

copy

InChIKey: DDRJAANPRJIHGJ-UHFFFAOYSA-N

copy

Source

Species Genus Family Order Class Phylum Kingdom Domain
Daucus carota Daucus Apiaceae Apiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Bos taurus Bos Bovidae Artiodactyla Mammalia Chordata Metazoa Eukaryota
Agaricus campestris Agaricus Agaricaceae Agaricales Agaricomycetes Basidiomycota Fungi Eukaryota
Hordeum vulgare Hordeum Poaceae Poales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Bubalus bubalis Bubalus Bovidae Artiodactyla Mammalia Chordata Metazoa Eukaryota
Avena sativa Avena Poaceae Poales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Amelanchier alnifolia Amelanchier Rosaceae Rosales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Capsicum annuum Capsicum Solanaceae Solanales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Brassica rapa Brassica Brassicaceae Brassicales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Prunus tomentosa Prunus Rosaceae Rosales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Rubus idaeus Rubus Rosaceae Rosales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Cyprinus carpio Cyprinus Cyprinidae Cypriniformes Actinopteri Chordata Metazoa Eukaryota
Beta vulgaris Beta Chenopodiaceae Caryophyllales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Homo sapiens Homo Hominidae Primates Mammalia Chordata Metazoa Eukaryota
Cucurbita maxima Cucurbita Cucurbitaceae Cucurbitales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Phaseolus vulgaris Phaseolus Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Pastinaca sativa Pastinaca Apiaceae Apiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Cucurbita pepo Cucurbita Cucurbitaceae Cucurbitales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Spinacia oleracea Spinacia Chenopodiaceae Caryophyllales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Solanum tuberosum Solanum Solanaceae Solanales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Mus musculus Mus Muridae Rodentia Mammalia Chordata Metazoa Eukaryota
Solanum melongena Solanum Solanaceae Solanales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Cucumis sativus Cucumis Cucurbitaceae Cucurbitales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Anethum graveolens Anethum Apiaceae Apiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Pelophylax plancyi Pelophylax Ranidae Anura Amphibia Chordata Metazoa Eukaryota
Allium cepa Allium Amaryllidaceae Asparagales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Brassica oleracea Brassica Brassicaceae Brassicales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Pelophylax nigromaculatus Pelophylax Ranidae Anura Amphibia Chordata Metazoa Eukaryota
Secale cereale Secale Poaceae Poales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 113.12

TPSA？: 59.68

MolLogP？: -0.1769299999999998

Number of H-Donors: 2

Number of H-Acceptors: 1

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Canis lupus familiaris MDCK logPapp -6.01 None 10.1021/jm901846t
Drosophila Drosophila Activity 58.0 % 10.1038/nchembio.78
Drosophila Drosophila Activity 69.0 % 10.1038/nchembio.78
Drosophila Drosophila Activity 123.2 % 10.1038/nchembio.78
Drosophila Drosophila Activity nan None 10.1038/nchembio.78
Homo sapiens DNA polymerase iota Potency 89125.1 nM None
Homo sapiens Flap endonuclease 1 Potency 100000.0 nM None
Homo sapiens Geminin Potency 1584.9 nM None
Homo sapiens Histone deacetylase 6 Inhibition -38.23 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition -3.5 % 10.6019/CHEMBL4808148
Homo sapiens Histone-lysine N-methyltransferase MLL Potency 35481.3 nM None
Homo sapiens Homo sapiens F 80.0 % 10.1021/jm901846t
Homo sapiens Homo sapiens Fa 100.0 % 10.1021/jm991156g
Homo sapiens Homo sapiens Peff 0.3 None 10.1021/jm9810102
Homo sapiens Proton-coupled amino acid transporter 1 Ki 15000000.0 nM 10.1016/j.bmc.2011.08.058
Homo sapiens Proton-coupled amino acid transporter 1 pKi -1.18 mM 10.1016/j.bmc.2011.08.058
Homo sapiens Rap guanine nucleotide exchange factor 3 Potency 50118.7 nM None
Homo sapiens Solute carrier family 22 member 1 Inhibition 13.3 % 10.1021/jm8003152
Homo sapiens Solute carrier family 22 member 2 Activity nan None 10.1097/01.asn.0000019413.78751.46
Homo sapiens Solute carrier family 22 member 5 Activity nan None None
Homo sapiens Solute carrier organic anion transporter family member 1B1 Inhibition 105.71 % 10.1124/mol.112.084152
Homo sapiens Solute carrier organic anion transporter family member 1B3 Inhibition 93.64 % 10.1124/mol.112.084152
Mus musculus Mus musculus Drug metabolism nan None 10.1124/dmd.112.048009
Plasmodium falciparum Plasmodium falciparum Potency 3696.4 nM None
Rattus norvegicus Rattus norvegicus Pc 2.8e-07 cm s-1 10.1021/jm00180a022
Rattus norvegicus Solute carrier family 22 member 2 Activity nan None 10.1124/mol.56.1.1
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 9.489 % 10.6019/CHEMBL4495564
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 -0.81 % 10.21203/rs.3.rs-23951/v1
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.05 % 10.6019/CHEMBL4495565
None ADMET FA 70.0 % 10.1021/jm049711o
None ADMET Papp 0.12 cm/s * 10E6 10.1021/jm049711o
None ADMET Papp 1.2 cm/s * 10E6 10.1021/jm049711o
None ADMET Papp 21.0 cm/s * 10E6 10.1021/jm049711o
None ADMET Papp 89.0 cm/s * 10E6 10.1021/jm049711o
None ADMET permeability 0.29 10'-4 cm/s 10.1021/jm901846t
None Liposome Other 13.0 None 10.1021/jm991156g
None Liposome Other 22.0 None 10.1021/jm991156g
None No relevant target CLogP nan None 10.1021/jm9810102
None No relevant target Daq 11.6 10'-6cm2/s 10.1021/jm901846t
None No relevant target GOF 0.5 None 10.1021/jm9810102
None No relevant target LogD5.5 -2.0 None 10.1021/jm9810102
None No relevant target LogD6.5 -2.0 None 10.1021/jm9810102
None No relevant target LogD7.4 -2.0 None 10.1021/jm9810102
None No relevant target LogP -3.0 None 10.1021/jm901846t
None No relevant target LogP -2.0 None 10.1021/jm9810102
None No relevant target LogP -1.77 None 10.1021/jm00180a022
None No relevant target Log Pmic -0.3 None 10.1021/jm960068i
None No relevant target pKa 4.66 None 10.1021/jm901846t
None No relevant target pKa value 4.85 None 10.1021/jm9810102
None Unchecked Ac50 5.012 uM None
None Unchecked AC50 5011.9 nM None
None Unchecked Potency 161.4 nM None

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT004060 CC(=O)O.CNC(=N)N>>CN1CC(=O)NC1=N MNXR176949
AKRT010445 CN(CC(=O)O)C(=N)N>>CN1CC(=O)NC1=N R01884
AKRT010452 CN(CC(=O)O)C(=N)NP(=O)(O)O>>CN1CC(=O)NC1=N R07420
AKRT010526 CN1CC(=O)N(P(=O)(O)O)C1=N>>CN1CC(=O)NC1=N RXN-22063
AKRT010527 CN1CC(=O)NC1=N>>CC(=O)O RXN-7261
AKRT010528 CN1CC(=O)NC1=N>>CN(CC(=O)O)C(=N)N CREATININASE-RXN
AKRT010529 CN1CC(=O)NC1=N>>CN1CC(=O)NC1=O CREATININE-DEAMINASE-RXN
AKRT010530 CN1CC(=O)NC1=N>>CNC(=N)N RXN-7261
AKRT010703 CNCC(=O)O.NC(N)=O>>CN1CC(=O)NC1=N MNXR155018