Details of the Drug

General Information of Drug (ID: DMEF6IP)

Drug Name
Pyrene-1-aldehyde
Synonyms
Pyrene-1-carbaldehyde; RCYFOPUXRMOLQM-UHFFFAOYSA-N; 1-Formylpyrene; KSC224M2B; PYRENECARBOXALDEHYDE; pyrene carboxaldehyde; pyrene-1-carboxaldehyde; pyrenecarbaldehyde; 1-PYRENECARBOXALDEHYDE; 1-Pyrene carboxaldehyde; 1-Pyrene-carboxaldehyde; 1-Pyrenealdehyde; 1-Pyrenecarbaldehyde; 3-Formylpyrene; 3-Pyrenealdehyde; 3-Pyrenecarboxaldehyde; 3-Pyrenylaldehyde; 3029-19-4; AC1L5OS9; AC1Q6PUX; AC1Q6QH9; ACMC-209hea; CCRIS 3163; EINECS 221-196-6; I9H95PVI1P; MFCD00004139; NSC 30811; SCHEMBL52121; UNII-I9H95PVI1P
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 230.26
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C17H10O
IUPAC Name
pyrene-1-carbaldehyde
Canonical SMILES
C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)C=O
InChI
InChI=1S/C17H10O/c18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-10H
InChIKey
RCYFOPUXRMOLQM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
232848
CAS Number
3029-19-4
INTEDE ID
DR2002
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]
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.