Details of the Drug | DrugMAP

General Information of Drug (ID: DM87VP6)

Drug Name	BRN-2330710
Synonyms	Pyren-2-ylmethanol; 2-(Hydroxymethyl)pyrene; 2-Hydroxymethylpyrene; 2-Pyrenemethanol; SCHEMBL9609744; 24471-48-5; 4-06-00-05008 (Beilstein Handbook Reference); AC1L3U62; CCRIS 7295; CTK1A3560; DTXSID90179234
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-2-ylmethanol Canonical SMILES C1=CC2=C3C(=C1)C=CC4=C3C(=CC(=C4)CO)C=C2 InChI XIKICBSLAFJTDZ-UHFFFAOYSA-N InChIKey 1S/C17H12O/c18-10-11-8-14-6-4-12-2-1-3-13-5-7-15(9-11)17(14)16(12)13/h1-9,18H,10H2
Cross-matching ID	PubChem CID 146932 CAS Number 24471-48-5 INTEDE ID DR2005

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.