Details of the Drug

General Information of Drug (ID: DMGJ0RM)

Drug Name
Pyrenemethanol
Synonyms 4-Pyrenemethanol; (PYREN-4-YL)METHANOL; 22245-54-1; SCHEMBL975512; 4-hydroxymethylpyrene; CTK0J6579
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 232.28
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C17H12O
IUPAC Name
pyren-4-ylmethanol
Canonical SMILES
C1=CC2=C3C(=C1)C=C(C4=CC=CC(=C43)C=C2)CO
InChI
InChI=1S/C17H12O/c18-10-14-9-13-5-1-3-11-7-8-12-4-2-6-15(14)17(12)16(11)13/h1-9,18H,10H2
InChIKey
LABNFNHSRBDQDP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
57934637
CAS Number
22245-54-1
INTEDE ID
DR2006

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]
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.