Details of the Drug

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
• #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: InChI=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
  InChIKey: XIKICBSLAFJTDZ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 146932
  CAS Number: 24471-48-5
  INTEDE ID: DR2005
• 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
Alcohol dehydrogenase class-II (ADH4)	DEOCWU3	ADH4_HUMAN	Substrate	[1]
Alcohol dehydrogenase class-I gamma (ADH1C)	DEM1HNL	ADH1G_HUMAN	Substrate	[1]

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.