Acetophenone
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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
Target Actions Organism UR-specific alcohol dehydrogenase Not Available Lactobacillus 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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.
Drug Interaction Integrate drug-drug
interactions in your softwarePadeliporfin Acetophenone may increase the photosensitizing activities of Padeliporfin. Porfimer sodium Acetophenone may increase the photosensitizing activities of Porfimer sodium. Tretinoin The risk or severity of adverse effects can be increased when Tretinoin is combined with Acetophenone. Verteporfin Acetophenone 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
- External Links
- Human Metabolome Database
- HMDB0033910
- KEGG Compound
- C07113
- PubChem Compound
- 7410
- PubChem Substance
- 46507681
- ChemSpider
- 7132
- BindingDB
- 50236986
- 2467143
- ChEBI
- 27632
- ChEMBL
- CHEMBL274467
- ZINC
- ZINC000000896628
- PDBe Ligand
- AC0
- Wikipedia
- Acetophenone
- PDB Entries
- 1zk1 / 1zk4 / 6q7n / 6q7p / 6q7r
Clinical Trials
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
Property Value Source Water Solubility 1.36 mg/mL ALOGPS logP 1.65 ALOGPS logP 1.53 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 16.1 Chemaxon pKa (Strongest Basic) -7.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 17.07 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 36.46 m3·mol-1 Chemaxon Polarizability 13.05 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - 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 inhibitor Non-inhibitor 0.9701 CYP450 2D6 inhibitor Non-inhibitor 0.9716 CYP450 2C19 inhibitor Non-inhibitor 0.9347 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 122.9767494 predictedDarkChem Lite v0.1.0 [M-H]- 122.9295494 predictedDarkChem Lite v0.1.0 [M-H]- 123.0160494 predictedDarkChem Lite v0.1.0 [M-H]- 120.75933 predictedDeepCCS 1.0 (2019) [M+H]+ 123.6411494 predictedDarkChem Lite v0.1.0 [M+H]+ 123.5894494 predictedDarkChem Lite v0.1.0 [M+H]+ 123.6826494 predictedDarkChem Lite v0.1.0 [M+H]+ 123.96727 predictedDeepCCS 1.0 (2019) [M+Na]+ 123.4353494 predictedDarkChem Lite v0.1.0 [M+Na]+ 123.0412494 predictedDarkChem Lite v0.1.0 [M+Na]+ 123.3170494 predictedDarkChem Lite v0.1.0 [M+Na]+ 132.76628 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsR-specific alcohol dehydrogenase
- 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