Details of the Drug

General Information of Drug (ID: DMPGAR2)

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
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 232.28
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C17H12O
IUPAC Name
pyren-1-ylmethanol
Canonical SMILES
C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CO
InChI
NGDMLQSGYUCLDC-UHFFFAOYSA-N
InChIKey
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
Cross-matching ID
PubChem CID
104977
CAS Number
24463-15-8
INTEDE ID
DR2003

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Alcohol dehydrogenase class-II (ADH4) DEOCWU3 ADH4_HUMAN Substrate [1]
Alcohol dehydrogenase class-I gamma (ADH1C) DEM1HNL ADH1G_HUMAN Substrate [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Sulfotransferase 1A1 (SULT1A1) OT0K7JIE ST1A1_HUMAN Drug Response [2]
Sulfotransferase 1E1 (SULT1E1) OTGPJ517 ST1E1_HUMAN Drug Response [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 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.
2 Determination of sulfotransferase forms involved in the metabolic activation of the genotoxicant 1-hydroxymethylpyrene using bacterially expressed enzymes and genetically modified mouse models. Chem Res Toxicol. 2014 Jun 16;27(6):1060-9. doi: 10.1021/tx500129g. Epub 2014 May 22.