Details of the Drug | DrugMAP

General Information of Drug (ID: DMGJ0RM)

Drug Name	Pyrenemethanol
Synonyms	4-Pyrenemethanol; (PYREN-4-YL)METHANOL; 22245-54-1; SCHEMBL975512; 4-hydroxymethylpyrene; CTK0J6579
Structure
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 LABNFNHSRBDQDP-UHFFFAOYSA-N InChIKey 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
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]

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Molecular Interaction Atlas (MIA)

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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.