Details of the Drug

General Information of Drug (ID: DM9H5EN)

Drug Name
Hydroxybenzo(a)pyrene
Synonyms
3-Hydroxybenzo(a)pyrene; Benzo(a)pyrene, 3-hydroxy-; Benzo[def]chrysen-3-ol; Benzo[pqr]tetraphen-3-ol; SCHEMBL145489; benzo[a]pyren-3-ol; 13345-21-6; 3-Hydroxy Benzopyrene; 3-Hydroxy benzo[a]pyrene; 3-Hydroxy-3,4-benzo[a]pyrene; 3-Hydroxybenzo[a]pyrene; 3-hydroxybenz[a]pyrene; 4-06-00-05133 (Beilstein Handbook Reference); 672ICH1Q4L; 8-Hydroxy-3,4-benzpyrene; BENZO(a)PYREN-3-OL; AC1L19Z3; BIDD:ER0040; BP-3-Hydroxy; BRN 2333868; CCRIS 1071; CHEBI:34337; CHEMBL8020; CTK0H7534; DTXSID7038319; UNII-672ICH1Q4L
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-3-ol
Canonical SMILES
C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C(C=CC(=C54)C=C3)O
InChI
InChI=1S/C20H12O/c21-18-10-7-12-5-8-16-15-4-2-1-3-13(15)11-14-6-9-17(18)19(12)20(14)16/h1-11,21H
InChIKey
SPUUWWRWIAEPDB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25890
ChEBI ID
CHEMBL34337
CAS Number
13345-21-6
INTEDE ID
DR1965
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
Abnormal spindle-like microcephaly-associated protein (ASPM) OTKXQMNA ASPM_HUMAN Gene/Protein Processing [2]
Aldo-keto reductase family 1 member B10 (AKR1B10) OTOA4HTH AK1BA_HUMAN Gene/Protein Processing [2]
Sulfiredoxin-1 (SRXN1) OTYDBO4L SRXN1_HUMAN Gene/Protein Processing [2]
UDP-glucuronosyltransferase 2A1 OTL98JZE UD2A1_HUMAN Biotransformations [3]
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 New insights into BaP-induced toxicity: role of major metabolites in transcriptomics and contribution to hepatocarcinogenesis. Arch Toxicol. 2016 Jun;90(6):1449-58.
3 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.