NAV

2-Dehydropantoate

Identification

Generic Name
2-Dehydropantoate
DrugBank Accession Number
DB03795
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 146.1412
Monoisotopic: 146.057908808
Chemical Formula
C6H10O4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
U3-methyl-2-oxobutanoate hydroxymethyltransferaseNot AvailableEscherichia 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
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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.
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

General References
Not Available
KEGG Compound
C00966
PubChem Compound
38
PubChem Substance
46505202
ChemSpider
37
ChEBI
17094
ZINC
ZINC000001532800
PDBe Ligand
KPL
PDB Entries
1m3u / 5ayv / 6k1r

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 Solubility109.0 mg/mLALOGPS
logP-0.35ALOGPS
logP0.58Chemaxon
logS-0.13ALOGPS
pKa (Strongest Acidic)3.25Chemaxon
pKa (Strongest Basic)-2.8Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area74.6 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity33.47 m3·mol-1Chemaxon
Polarizability13.83 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.852
Blood Brain Barrier+0.9373
Caco-2 permeable-0.6406
P-glycoprotein substrateNon-substrate0.6166
P-glycoprotein inhibitor INon-inhibitor0.9341
P-glycoprotein inhibitor IINon-inhibitor0.7444
Renal organic cation transporterNon-inhibitor0.9333
CYP450 2C9 substrateNon-substrate0.8395
CYP450 2D6 substrateNon-substrate0.893
CYP450 3A4 substrateNon-substrate0.5798
CYP450 1A2 substrateNon-inhibitor0.9333
CYP450 2C9 inhibitorNon-inhibitor0.8589
CYP450 2D6 inhibitorNon-inhibitor0.9377
CYP450 2C19 inhibitorNon-inhibitor0.9155
CYP450 3A4 inhibitorNon-inhibitor0.864
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9551
Ames testNon AMES toxic0.915
CarcinogenicityNon-carcinogens0.5249
BiodegradationReady biodegradable0.5958
Rat acute toxicity1.5589 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9973
hERG inhibition (predictor II)Non-inhibitor0.9663
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-MSsplash10-00di-9300000000-21671ab14de5342f1185
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004r-6900000000-71208f03f605f60893a1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kb-5900000000-b91601dd6137e72a585f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-03d3a12d1bb21d014035
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-9100000000-d12d14d2dac3336101ed
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-9000000000-e539dbbac4fad13f7164
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00xr-9000000000-9a6efff01f5b252ec4c1
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]-129.7579148
predicted
DarkChem Lite v0.1.0
[M-H]-125.23218
predicted
DeepCCS 1.0 (2019)
[M+H]+130.0294148
predicted
DarkChem Lite v0.1.0
[M+H]+128.8686
predicted
DeepCCS 1.0 (2019)
[M+Na]+130.0251148
predicted
DarkChem Lite v0.1.0
[M+Na]+137.70512
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. 3-methyl-2-oxobutanoate hydroxymethyltransferase
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52