2-Dehydropantoate
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Identification
- Generic Name
- 2-Dehydropantoate
- DrugBank Accession Number
- DB03795
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 146.1412
Monoisotopic: 146.057908808 - Chemical Formula
- C6H10O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U3-methyl-2-oxobutanoate hydroxymethyltransferase Not Available Escherichia coli (strain K12) - 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 short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Keto acids and derivatives
- Sub Class
- Short-chain keto acids and derivatives
- Direct Parent
- Short-chain keto acids and derivatives
- Alternative Parents
- Methyl-branched fatty acids / Hydroxy fatty acids / Beta-hydroxy ketones / Alpha-keto acids and derivatives / Alpha-hydroxy ketones / Monocarboxylic acids and derivatives / Carboxylic acids / Primary alcohols / Organic oxides / Hydrocarbon derivatives
- Substituents
- Alcohol / Aliphatic acyclic compound / Alpha-hydroxy ketone / Alpha-keto acid / Beta-hydroxy ketone / Branched fatty acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Fatty acyl
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- oxo monocarboxylic acid, hydroxy monocarboxylic acid (CHEBI:17094)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- GZM7NYS95Z
- CAS number
- Not Available
- InChI Key
- PKVVTUWHANFMQC-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)
- IUPAC Name
- 4-hydroxy-3,3-dimethyl-2-oxobutanoic acid
- SMILES
- CC(C)(CO)C(=O)C(O)=O
References
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 109.0 mg/mL ALOGPS logP -0.35 ALOGPS logP 0.58 Chemaxon logS -0.13 ALOGPS pKa (Strongest Acidic) 3.25 Chemaxon pKa (Strongest Basic) -2.8 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 74.6 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 33.47 m3·mol-1 Chemaxon Polarizability 13.83 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.852 Blood Brain Barrier + 0.9373 Caco-2 permeable - 0.6406 P-glycoprotein substrate Non-substrate 0.6166 P-glycoprotein inhibitor I Non-inhibitor 0.9341 P-glycoprotein inhibitor II Non-inhibitor 0.7444 Renal organic cation transporter Non-inhibitor 0.9333 CYP450 2C9 substrate Non-substrate 0.8395 CYP450 2D6 substrate Non-substrate 0.893 CYP450 3A4 substrate Non-substrate 0.5798 CYP450 1A2 substrate Non-inhibitor 0.9333 CYP450 2C9 inhibitor Non-inhibitor 0.8589 CYP450 2D6 inhibitor Non-inhibitor 0.9377 CYP450 2C19 inhibitor Non-inhibitor 0.9155 CYP450 3A4 inhibitor Non-inhibitor 0.864 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9551 Ames test Non AMES toxic 0.915 Carcinogenicity Non-carcinogens 0.5249 Biodegradation Ready biodegradable 0.5958 Rat acute toxicity 1.5589 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9973 hERG inhibition (predictor II) Non-inhibitor 0.9663
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00di-9300000000-21671ab14de5342f1185 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004r-6900000000-71208f03f605f60893a1 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00kb-5900000000-b91601dd6137e72a585f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-9000000000-03d3a12d1bb21d014035 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-9100000000-d12d14d2dac3336101ed Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4l-9000000000-e539dbbac4fad13f7164 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00xr-9000000000-9a6efff01f5b252ec4c1 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]- 129.7579148 predictedDarkChem Lite v0.1.0 [M-H]- 125.23218 predictedDeepCCS 1.0 (2019) [M+H]+ 130.0294148 predictedDarkChem Lite v0.1.0 [M+H]+ 128.8686 predictedDeepCCS 1.0 (2019) [M+Na]+ 130.0251148 predictedDarkChem Lite v0.1.0 [M+Na]+ 137.70512 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Magnesium ion binding
- Specific Function
- Catalyzes the reversible reaction in which hydroxymethyl group from 5,10-methylenetetrahydrofolate is tranferred onto alpha-ketoisovalerate to form ketopantoate.
- Gene Name
- panB
- Uniprot ID
- P31057
- Uniprot Name
- 3-methyl-2-oxobutanoate hydroxymethyltransferase
- Molecular Weight
- 28237.235 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52