Details of the Drug

General Information of Drug (ID: DMOTU4P)

Drug Name
BRN-1980310
Synonyms
Benzo(a)pyrene, 9-hydroxy-; 9-Hydroxybenzo(a)Pyrene; Benzo[def]chrysen-9-ol; LS-40103; SCHEMBL3348130; ZINC4655178; benzo[a]pyren-9-ol; 17573-21-6; 9-Hydroxy Benzopyrene; 9-Hydroxy benzo[a]pyrene; 9-Hydroxybenzo[a]pyrene; 9-hydroxybenzo(a)pyrene, 3H-labeled; AC1L1FO7; ACM17573216; AKOS027321432; BIDD:ER0395; BRN 1980310; CCRIS 1073; CHEBI:34512; BENZO(a)PYREN-9-OL; CHEMBL351406; CTK0H8447; DTXSID20170012; FT-0669411
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 268.3
Logarithm of the Partition Coefficient (xlogp) 5.8
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-9-ol
Canonical SMILES
C1=CC2=C3C(=C1)C=CC4=C5C=C(C=CC5=CC(=C43)C=C2)O
InChI
InChI=1S/C20H12O/c21-16-8-6-14-10-15-5-4-12-2-1-3-13-7-9-17(18(14)11-16)20(15)19(12)13/h1-11,21H
InChIKey
OBBBXCAFTKLFGZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
28598
ChEBI ID
CHEMBL34512
CAS Number
17573-21-6
INTEDE ID
DR1966
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]
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.