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Identification
NameACETOPHENONE
Accession NumberDB04619
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 120.1485
Monoisotopic: 120.057514878
Chemical FormulaC8H8O
InChI KeyKWOLFJPFCHCOCG-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3
IUPAC Name
1-phenylethan-1-one
SMILES
CC(=O)C1=CC=CC=C1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAcetophenones
Direct ParentAcetophenones
Alternative Parents
Substituents
  • Acetophenone
  • Aryl alkyl ketone
  • Aryl ketone
  • Benzoyl
  • Ketone
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9797
Caco-2 permeable+0.9341
P-glycoprotein substrateNon-substrate0.7597
P-glycoprotein inhibitor INon-inhibitor0.945
P-glycoprotein inhibitor IINon-inhibitor0.9763
Renal organic cation transporterNon-inhibitor0.859
CYP450 2C9 substrateNon-substrate0.7805
CYP450 2D6 substrateNon-substrate0.9509
CYP450 3A4 substrateNon-substrate0.7786
CYP450 1A2 substrateNon-inhibitor0.5228
CYP450 2C9 substrateNon-inhibitor0.9701
CYP450 2D6 substrateNon-inhibitor0.9716
CYP450 2C19 substrateNon-inhibitor0.9347
CYP450 3A4 substrateNon-inhibitor0.9698
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8214
Ames testNon AMES toxic0.9688
CarcinogenicityNon-carcinogens0.581
BiodegradationReady biodegradable0.8039
Rat acute toxicity2.0238 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9106
hERG inhibition (predictor II)Non-inhibitor0.9672
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.36 mg/mLALOGPS
logP1.65ALOGPS
logP1.53ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)16.1ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity36.46 m3·mol-1ChemAxon
Polarizability13.05 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis Reference

Wolfgang Kramer, “Preparation of .omega.-azolyl-acetophenone oxide ethers employing .omega.-halogeno-acetophenone oxide ethers.” U.S. Patent US4293715, issued December, 1967.

US4293715
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. R-specific alcohol dehydrogenase

Kind: protein

Organism: Lactobacillus brevis

Pharmacological action: unknown

Components

Name UniProt ID Details
R-specific alcohol dehydrogenase Q84EX5 Details
Comments
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Drug created on September 11, 2007 11:49 / Updated on September 16, 2013 17:25