Acetophenone

Identification

Generic Name
Acetophenone
DrugBank Accession Number
DB04619
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 120.1485
Monoisotopic: 120.057514878
Chemical Formula
C8H8O
Synonyms
  • 1-phenylethanone
  • Acetylbenzene
  • Benzoyl methide
  • Methyl phenyl ketone
  • Phenyl methyl ketone
External IDs
  • FEMA NO. 2009
  • NSC-98542

Pharmacology

Indication

Not Available

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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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
DrugInteraction
PadeliporfinAcetophenone may increase the photosensitizing activities of Padeliporfin.
Porfimer sodiumAcetophenone may increase the photosensitizing activities of Porfimer sodium.
TretinoinThe risk or severity of adverse effects can be increased when Tretinoin is combined with Acetophenone.
VerteporfinAcetophenone may increase the photosensitizing activities of Verteporfin.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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
Acetophenone / Alkyl-phenylketone / Aromatic homomonocyclic compound / Aryl alkyl ketone / Benzenoid / Benzoyl / Hydrocarbon derivative / Monocyclic benzene moiety / Organic oxide
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
acetophenones (CHEBI:27632) / an aromatic compound, a methyl-ethyl-ketone (PHENYL)
Affected organisms
Not Available

Chemical Identifiers

UNII
RK493WHV10
CAS number
98-86-2
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

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
Human Metabolome Database
HMDB0033910
KEGG Compound
C07113
PubChem Compound
7410
PubChem Substance
46507681
ChemSpider
7132
BindingDB
50236986
RxNav
2467143
ChEBI
27632
ChEMBL
CHEMBL274467
ZINC
ZINC000000896628
PDBe Ligand
AC0
Wikipedia
Acetophenone
PDB Entries
1zk1 / 1zk4 / 6q7n / 6q7p / 6q7r

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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-MSsplash10-0pi0-9700000000-60050b91c62443766d21
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/MSsplash10-0006-9200000000-f355af407077b88081f9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-2900000000-b0a7976f501be83b59f3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-0d9d669da2dcc495a3a8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-016r-8900000000-701d9cbf1464a7f4ebe2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f96-9100000000-4e42d6fd2d86288d526e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-f79bbaa2cc88d61838f7
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-122.9767494
predicted
DarkChem Lite v0.1.0
[M-H]-122.9295494
predicted
DarkChem Lite v0.1.0
[M-H]-123.0160494
predicted
DarkChem Lite v0.1.0
[M-H]-120.75933
predicted
DeepCCS 1.0 (2019)
[M+H]+123.6411494
predicted
DarkChem Lite v0.1.0
[M+H]+123.5894494
predicted
DarkChem Lite v0.1.0
[M+H]+123.6826494
predicted
DarkChem Lite v0.1.0
[M+H]+123.96727
predicted
DeepCCS 1.0 (2019)
[M+Na]+123.4353494
predicted
DarkChem Lite v0.1.0
[M+Na]+123.0412494
predicted
DarkChem Lite v0.1.0
[M+Na]+123.3170494
predicted
DarkChem Lite v0.1.0
[M+Na]+132.76628
predicted
DeepCCS 1.0 (2019)

Targets

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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 at September 11, 2007 17:49 / Updated at June 12, 2020 16:52