Details of the Drug

General Information of Drug (ID: DMFSKYE)

Drug Name
Hydroxybenzo[a]pyrene
Synonyms
Benzo[a]pyren-1-ol; 1-Hydroxybenzo(a)pyrene; 1-Hydroxybenzo[a]pyrene; 13345-23-8; 3-06-00-03808 (Beilstein Handbook Reference); AC1L19Z6; BENZO(a)PYREN-1-OL; SCHEMBL3341439; ZINC5935140; BRN 2380732; CCRIS 1070; CHEMBL1907999; CTK0H6930; DTXSID40158115
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 268.3
Logarithm of the Partition Coefficient (xlogp) 5.9
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C20H12O
IUPAC Name
benzo[a]pyren-1-ol
Canonical SMILES
C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=C(C=C5)O)C=C3
InChI
InChI=1S/C20H12O/c21-18-10-7-12-5-6-14-11-13-3-1-2-4-15(13)16-8-9-17(18)19(12)20(14)16/h1-11,21H
InChIKey
GPIRWWPRDKGKPS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25891
CAS Number
13345-23-8
INTEDE ID
DR1964
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
UDP-glucuronosyltransferase 2B15 (UGT2B15) DENZ6B1 UDB15_HUMAN Substrate [1]
UDP-glucuronosyltransferase 2B17 (UGT2B17) DEAZDL8 UDB17_HUMAN Substrate [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
UDP-glucuronosyltransferase 2A1 OTL98JZE UD2A1_HUMAN Biotransformations [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Importance of UDP-glucuronosyltransferase 1A10 (UGT1A10) in the detoxification of polycyclic aromatic hydrocarbons: decreased glucuronidative activity of the UGT1A10139Lys isoform. Drug Metab Dispos. 2006 Jun;34(6):943-9.
2 Characterization of UDP-glucuronosyltransferase 2A1 (UGT2A1) variants and their potential role in tobacco carcinogenesis. Pharmacogenet Genomics. 2011 Feb;21(2):55-65. doi: 10.1097/FPC.0b013e328341db05.