ACETOPHENONE

Identification

Name
ACETOPHENONE
Accession Number
DB04619
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
FEMA NO. 2009 / NSC-98542
Categories
UNII
RK493WHV10
CAS number
Not Available
Weight
Average: 120.1485
Monoisotopic: 120.057514878
Chemical Formula
C8H8O
InChI Key
KWOLFJPFCHCOCG-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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UR-specific alcohol dehydrogenaseNot AvailableLactobacillus brevis
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteractionDrug group
Porfimer sodiumACETOPHENONE may increase the photosensitizing activities of Porfimer sodium.Approved, Investigational
VerteporfinACETOPHENONE may increase the photosensitizing activities of Verteporfin.Approved, Investigational
Food Interactions
Not 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 References
Not Available
External Links
Human Metabolome Database
HMDB33910
KEGG Compound
C07113
PubChem Compound
7410
PubChem Substance
46507681
ChemSpider
7132
BindingDB
50236986
ChEBI
27632
ChEMBL
CHEMBL274467
HET
AC0
PDB Entries
1zk1 / 1zk4

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.36 mg/mLALOGPS
logP1.65ALOGPS
logP1.53ChemAxon
logS-2ALOGPS
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
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 inhibitorNon-inhibitor0.9701
CYP450 2D6 inhibitorNon-inhibitor0.9716
CYP450 2C19 inhibitorNon-inhibitor0.9347
CYP450 3A4 inhibitorNon-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
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - EI-BGC-MSsplash10-0a6r-9700000000-224496fb4a326cb28b65
GC-MS Spectrum - EI-BGC-MSsplash10-0a6r-9800000000-5d4a6da80c6c3c5f5fbb
GC-MS Spectrum - EI-BGC-MSsplash10-0a6r-8900000000-72a8572391def7a73d00
GC-MS Spectrum - EI-BGC-MSsplash10-0pdi-9600000000-d687340f90f63f7dc2db
GC-MS Spectrum - EI-BGC-MSsplash10-0pdi-9500000000-3f26e145dcae1ef98802
GC-MS Spectrum - EI-BGC-MSsplash10-0a6r-9600000000-558d4c95783742599522
GC-MS Spectrum - EI-BGC-MSsplash10-0adi-9700000000-6f2471f8e98524af3f5b
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0fr2-1900000000-a41b0cedd919c67e41f4
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-7c012935d15ff7510bb2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-1900000000-2aa01ede85e5b5caa8d8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-6900000000-d47a5846f1d60b451390
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-ba5d67d7d79e78cf111e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-2900000000-b904a793250c40e784a3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9400000000-f72df069d2851aa2de2a
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable

Taxonomy

Description
This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbonyl compounds
Direct Parent
Alkyl-phenylketones
Alternative Parents
Acetophenones / Benzoyl derivatives / Aryl alkyl ketones / Organic oxides / Hydrocarbon derivatives
Substituents
Alkyl-phenylketone / Acetophenone / Aryl alkyl ketone / Benzoyl / Benzenoid / Monocyclic benzene moiety / Organic oxide / Hydrocarbon derivative / Aromatic homomonocyclic compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
acetophenones (CHEBI:27632) / an aromatic compound, a methyl-ethyl-ketone (PHENYL)

Targets

Kind
Protein
Organism
Lactobacillus brevis
Pharmacological action
Unknown
General Function
Oxidoreductase activity
Specific Function
Not Available
Gene Name
radh
Uniprot ID
Q84EX5
Uniprot Name
R-specific alcohol dehydrogenase
Molecular Weight
26758.085 Da

Drug created on September 11, 2007 11:49 / Updated on November 09, 2017 03:44