Explore a selection of our essential drug information below, or:
Overview
- DrugBank ID
- DB02788
- Type
- Small Molecule
- Clinical Trials
- Phase 0
- 0
- Phase 1
- 0
- Phase 2
- 0
- Phase 3
- 0
- Phase 4
- 0
Identification
- Generic Name
- (S)-acetoin
- DrugBank Accession Number
- DB02788
- Background
A product of fermentation. It is a component of the butanediol cycle in microorganisms. In mammals it is oxidized to carbon dioxide.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (S)-acetoin (DB02788)
- Weight
- Average: 88.1051
Monoisotopic: 88.0524295 - Chemical Formula
- C4H8O2
- Synonyms
- (S)-2-acetoin
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as acyloins. These are organic compounds containing an alpha hydroxy ketone. Acyloins are formally derived from reductive coupling of carboxylic acyl groups.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbonyl compounds
- Direct Parent
- Acyloins
- Alternative Parents
- Alpha-hydroxy ketones / Secondary alcohols / Organic oxides / Hydrocarbon derivatives
- Substituents
- Acyloin / Alcohol / Aliphatic acyclic compound / Alpha-hydroxy ketone / Hydrocarbon derivative / Ketone / Organic oxide / Secondary alcohol
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- acetoin (CHEBI:15687)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ROWKJAVDOGWPAT-VKHMYHEASA-N
- InChI
- InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m0/s1
- IUPAC Name
- (3S)-3-hydroxybutan-2-one
- SMILES
- C[C@H](O)C(C)=O
References
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 15 °C PhysProp boiling point (°C) 143 °C PhysProp water solubility 1E+006 mg/L (at 20 °C) YALKOWSKY,SH & DANNENFELSER,RM (1992) - Predicted Properties
Property Value Source Water Solubility 473.0 mg/mL ALOGPS logP -0.66 ALOGPS logP -0.14 Chemaxon logS 0.73 ALOGPS pKa (Strongest Acidic) 13.72 Chemaxon pKa (Strongest Basic) -3.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 37.3 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 22.39 m3·mol-1 Chemaxon Polarizability 9.06 Å3 Chemaxon Number of Rings 0 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 + 0.9942 Blood Brain Barrier + 0.9575 Caco-2 permeable + 0.6005 P-glycoprotein substrate Non-substrate 0.8252 P-glycoprotein inhibitor I Non-inhibitor 0.9372 P-glycoprotein inhibitor II Non-inhibitor 0.9242 Renal organic cation transporter Non-inhibitor 0.9391 CYP450 2C9 substrate Non-substrate 0.8187 CYP450 2D6 substrate Non-substrate 0.9237 CYP450 3A4 substrate Non-substrate 0.7256 CYP450 1A2 substrate Non-inhibitor 0.9059 CYP450 2C9 inhibitor Non-inhibitor 0.9552 CYP450 2D6 inhibitor Non-inhibitor 0.9467 CYP450 2C19 inhibitor Non-inhibitor 0.9377 CYP450 3A4 inhibitor Non-inhibitor 0.9561 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9656 Ames test Non AMES toxic 0.9132 Carcinogenicity Carcinogens 0.6782 Biodegradation Ready biodegradable 0.8798 Rat acute toxicity 1.2776 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9843 hERG inhibition (predictor II) Non-inhibitor 0.9612
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-9000000000-15ed087808debd745ef9 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0f6t-9000000000-191d50e50fa3f6bb7356 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-9000000000-ea809b2ff6bfe0f305fe Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-9000000000-5b3e4dfe3751a33772e4 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-9000000000-13cb1fd0221ed0467cb5 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0f6t-9000000000-9c111aa26983ce710860 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0fr7-9000000000-918b65006ea8a0f96959 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 110.2458425 predictedDarkChem Lite v0.1.0 [M-H]- 120.07361 predictedDeepCCS 1.0 (2019) [M+H]+ 111.1937425 predictedDarkChem Lite v0.1.0 [M+H]+ 121.96902 predictedDeepCCS 1.0 (2019) [M+Na]+ 110.4921425 predictedDarkChem Lite v0.1.0 [M+Na]+ 130.19176 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52