Details of the Drug

General Information of Drug (ID: DMUH4N7)

• Drug Name: Acetyl ethylene
• Synonyms: Acetone, methylene-; 3-Buten-2-one; Butenone; Ketone, methyl vinyl; METHYL VINYL KETONE; Methyl ethenyl ketone; Methyl-vinyl-cetone; Methyl-vinyl-cetone [French]; Methylene acetone; Methylvinyl ketone; Methylvinylketon; Methylvinylketon [German]; Methylvinylketone; Vinyl methyl ketone; but-1-en-3-one; but-3-en-2-one; delta(sup 3)-2-Butenone; gamma-Oxo-alpha-butylene; methylvinylcetone; 1-Buten-3-one; 2-Butenone; 3-Butene-2-one; 3-Butenone-2; 3-oxo-1-butene; 78-94-4; CCRIS 3423; HSDB 716; NSC 4853; UNII-AR7642I1MP
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 70.09
  Logarithm of the Partition Coefficient (xlogp); 0.5
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 1
• Chemical Identifiers:
  Formula: C4H6O
  IUPAC Name: but-3-en-2-one
  Canonical SMILES: CC(=O)C=C
  InChI: FUSUHKVFWTUUBE-UHFFFAOYSA-N
  InChIKey: 1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3
• Cross-matching ID:
  PubChem CID: 6570
  ChEBI ID: CHEBI:48058
  CAS Number: 78-94-4
  INTEDE ID: DR2060

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
NADPH:quinone reductase (CRYZ) Main DME	DE8RYV5	QOR_HUMAN	Substrate	[1]

References

• [1] Kinetic and structural evidence of the alkenal/one reductase specificity of human crystallin. Cell Mol Life Sci. 2011 Mar;68(6):1065-77.