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Identification
Name2-Oxo-4-Methylpentanoic Acid
Accession NumberDB03229  (EXPT00985)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 130.1418
Monoisotopic: 130.062994186
Chemical FormulaC6H10O3
InChI KeyBKAJNAXTPSGJCU-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
IUPAC Name
4-methyl-2-oxopentanoic acid
SMILES
CC(C)CC(=O)C(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassKeto-Acids and Derivatives
SubclassAlpha Keto-Acids and Derivatives
Direct parentAlpha Keto-Acids and Derivatives
Alternative parentsKetones; Polyamines; Enolates; Carboxylic Acids; Keto Acids and Derivatives
Substituentsketone; enolate; polyamine; carboxylic acid; carboxylic acid derivative; carbonyl group
Classification descriptionThis compound belongs to the alpha keto-acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
Pathways
PathwayCategorySMPDB ID
2-Methyl-3-Hydroxybutryl CoA Dehydrogenase DeficiencyDiseaseSMP00137
3-Hydroxy-3-Methylglutaryl-CoA Lyase DeficiencyDiseaseSMP00138
3-hydroxyisobutyric aciduriaDiseaseSMP00522
3-Methylglutaconic Aciduria Type IVDiseaseSMP00141
3-Methylglutaconic Aciduria Type IDiseaseSMP00139
3-hydroxyisobutyric acid dehydrogenase deficiencyDiseaseSMP00521
3-Methylcrotonyl Coa Carboxylase Deficiency Type IDiseaseSMP00237
3-Methylglutaconic Aciduria Type IIIDiseaseSMP00140
Propionic AcidemiaDiseaseSMP00236
Isovaleric acidemiaDiseaseSMP00524
Methylmalonic AciduriaDiseaseSMP00200
Isovaleric AciduriaDiseaseSMP00238
Valine, Leucine and Isoleucine DegradationMetabolicSMP00032
Beta-Ketothiolase DeficiencyDiseaseSMP00173
Isobutyryl-coa dehydrogenase deficiencyDiseaseSMP00523
Methylmalonate Semialdehyde Dehydrogenase DeficiencyDiseaseSMP00384
Maple Syrup Urine DiseaseDiseaseSMP00199
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.981
Blood Brain Barrier + 0.9523
Caco-2 permeable - 0.5504
P-glycoprotein substrate Non-substrate 0.7659
P-glycoprotein inhibitor I Non-inhibitor 0.8665
P-glycoprotein inhibitor II Non-inhibitor 0.923
Renal organic cation transporter Non-inhibitor 0.9552
CYP450 2C9 substrate Non-substrate 0.8451
CYP450 2D6 substrate Non-substrate 0.9087
CYP450 3A4 substrate Non-substrate 0.6812
CYP450 1A2 substrate Non-inhibitor 0.9506
CYP450 2C9 substrate Non-inhibitor 0.9094
CYP450 2D6 substrate Non-inhibitor 0.9578
CYP450 2C19 substrate Non-inhibitor 0.9616
CYP450 3A4 substrate Non-inhibitor 0.9712
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9892
Ames test Non AMES toxic 0.9491
Carcinogenicity Non-carcinogens 0.5126
Biodegradation Ready biodegradable 0.9073
Rat acute toxicity 1.5348 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9909
hERG inhibition (predictor II) Non-inhibitor 0.9673
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility6.76e+00 g/lALOGPS
logP0.82ALOGPS
logP1.5ChemAxon
logS-1.3ALOGPS
pKa (strongest acidic)3.53ChemAxon
pKa (strongest basic)-9.7ChemAxon
physiological charge-1ChemAxon
hydrogen acceptor count3ChemAxon
hydrogen donor count1ChemAxon
polar surface area54.37ChemAxon
rotatable bond count3ChemAxon
refractivity31.77ChemAxon
polarizability13ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraGC-MSMS/MSLC-MS1D NMR2D NMR
References
Synthesis ReferenceNot Available
General Reference
  1. Martin PM, Gopal E, Ananth S, Zhuang L, Itagaki S, Prasad BM, Smith SB, Prasad PD, Ganapathy V: Identity of SMCT1 (SLC5A8) as a neuron-specific Na+-coupled transporter for active uptake of L-lactate and ketone bodies in the brain. J Neurochem. 2006 Jul;98(1):279-88. Pubmed
External Links
ResourceLink
PubChem Compound70
PubChem Substance46506016
ChEBI48430
ChEMBL
HETCOI
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Deacetoxycephalosporin C synthase

Kind: protein

Organism: Streptomyces clavuligerus (strain ATCC 27064 / DSM 738 / JCM 4710 / NBRC 13307 / NCIMB 12785 / NRRL 3585 / VKM Ac-602)

Pharmacological action: unknown

Components

Name UniProt ID Details
Deacetoxycephalosporin C synthase P18548 Details

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. Pubmed
  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. Pubmed

2. D-2-hydroxyisocaproate dehydrogenase

Kind: protein

Organism: Lactobacillus paracasei

Pharmacological action: unknown

Components

Name UniProt ID Details
D-2-hydroxyisocaproate dehydrogenase P17584 Details

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. Pubmed
  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. Pubmed

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:20