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Identification
NameACETOPHENONE
Accession NumberDB04619
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot 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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassAcetophenones
Direct parentAcetophenones
Alternative parentsBenzoyl Derivatives; Ketones; Enolates; Polyamines
Substituentsbenzoyl; ketone; polyamine; enolate; carbonyl group
Classification descriptionThis compound belongs to the acetophenones. These are organic compounds containing the acetophenone structure.
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
Property Value Probability
Human Intestinal Absorption + 1.0
Blood Brain Barrier + 0.9797
Caco-2 permeable + 0.9341
P-glycoprotein substrate Non-substrate 0.7597
P-glycoprotein inhibitor I Non-inhibitor 0.945
P-glycoprotein inhibitor II Non-inhibitor 0.9763
Renal organic cation transporter Non-inhibitor 0.859
CYP450 2C9 substrate Non-substrate 0.7805
CYP450 2D6 substrate Non-substrate 0.9509
CYP450 3A4 substrate Non-substrate 0.7786
CYP450 1A2 substrate Non-inhibitor 0.5228
CYP450 2C9 substrate Non-inhibitor 0.9701
CYP450 2D6 substrate Non-inhibitor 0.9716
CYP450 2C19 substrate Non-inhibitor 0.9347
CYP450 3A4 substrate Non-inhibitor 0.9698
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8214
Ames test Non AMES toxic 0.9688
Carcinogenicity Non-carcinogens 0.581
Biodegradation Ready biodegradable 0.8039
Rat acute toxicity 2.0238 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9106
hERG inhibition (predictor II) Non-inhibitor 0.9672
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.36ALOGPS
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 FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
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
ResourceLink
PubChem Compound7410
PubChem Substance46507681
ChEBI27632
ChEMBL
HETAC0
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