Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR2003)
Drug Name
Hydroxymethylpyrene
Synonyms
1-Hydroxymethylpyrene; 1-Pyrenemethanol; KSC205I9L; MCULE-5243016090; NGDMLQSGYUCLDC-UHFFFAOYSA-N; Pyrenemethanol; RTR-011298; SCHEMBL505806; TRA0091121; ZINC2143350; pyren-1-ylmethanol; pyrenylmethan-1-ol; (1-pyrenyl)methanol; 1-(1-Hydroxymethyl)pyrene; 1-(Hydroxymethyl)pyrene; 1-Pyrenemethanol, 98%; 1-Pyrenylmethanol; 1-Pyrenylmethanol #; 24463-15-8; AC1L2XTN; AC1Q7C1N; AC1Q7CGU; ACMC-1CIST; AKOS005265175; ANW-25453; BIDD:GT0067; C76UX3EH8M; CCRIS 6510; CHEMBL1743299; CTK1A5495; DTXSID90179219; KS-00000WCR; MFCD00029252; UNII-C76UX3EH8M
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 232.28 Topological Polar Surface Area 20.2
Heavy Atom Count 18 Rotatable Bond Count 1
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 1
Cross-matching ID
PubChem CID
104977
CAS Number
24463-15-8
Formula
C17H12O
Canonical SMILES
C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CO
InChI
1S/C17H12O/c18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-9,18H,10H2
InChIKey
NGDMLQSGYUCLDC-UHFFFAOYSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
1-Sulfooxymethylpyrene DM006542
131320
Conjugation - Sulfation 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR007052 Hydroxymethylpyrene 1-Sulfooxymethylpyrene Conjugation - Sulfation SULT1A1 ... [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Alcohol dehydrogenase class-I gamma (ADH1C) DME0129 Homo sapiens
ADH1G_HUMAN
1.1.1.1
[2]
Alcohol dehydrogenase class-II (ADH4) DME0130 Homo sapiens
ADH4_HUMAN
1.1.1.105
[2]
Sulfotransferase 1A1 (SULT1A1) DME0008 Homo sapiens
ST1A1_HUMAN
2.8.2.1
[3]
Sulfotransferase 1B1 (SULT1B1) DME0380 Homo sapiens
ST1B1_HUMAN
2.8.2.1
[3]
Sulfotransferase 2A1 (SULT2A1) DME0074 Homo sapiens
ST2A1_HUMAN
2.8.2.14
[3]
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
Alcohol dehydrogenase class-I gamma (ADH1C) DME0129 Km = 0.00059 microM
ADH1G_HUMAN
[2]
Alcohol dehydrogenase class-II (ADH4) DME0130 Km = 0.00059 microM
ADH4_HUMAN
[2]
References
1 Metabolism and excretion of 1-hydroxymethylpyrene, the proximate metabolite of the carcinogen 1-methylpyrene, in rats. Toxicology. 2016 Jul 29;366-367:43-52.
2 Oxidation of alcohols and reduction of aldehydes derived from methyl- and dimethylpyrenes by cDNA-expressed human alcohol dehydrogenases. Toxicology. 2008 Mar 12;245(1-2):65-75.
3 BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identification

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