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Identification
NameAlpha-Ketomalonic Acid
Accession NumberDB03589  (EXPT02110)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 118.045
Monoisotopic: 117.990223174
Chemical FormulaC3H2O5
InChI KeyInChIKey=XEEVLJKYYUVTRC-UHFFFAOYSA-N
InChI
InChI=1S/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)
IUPAC Name
2-oxopropanedioic acid
SMILES
OC(=O)C(=O)C(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassDicarboxylic Acids and Derivatives
Direct parentDicarboxylic Acids and Derivatives
Alternative parentsAlpha Keto-Acids and Derivatives; Ketones; Polyamines; Enolates; Carboxylic Acids; Keto Acids and Derivatives
Substituentsketone; enolate; polyamine; carboxylic acid; carbonyl group
Classification descriptionThis compound belongs to the dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
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
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.681
Blood Brain Barrier + 0.8857
Caco-2 permeable - 0.8045
P-glycoprotein substrate Non-substrate 0.8014
P-glycoprotein inhibitor I Non-inhibitor 0.9733
P-glycoprotein inhibitor II Non-inhibitor 0.9325
Renal organic cation transporter Non-inhibitor 0.9549
CYP450 2C9 substrate Non-substrate 0.8618
CYP450 2D6 substrate Non-substrate 0.9228
CYP450 3A4 substrate Non-substrate 0.7832
CYP450 1A2 substrate Non-inhibitor 0.9553
CYP450 2C9 substrate Non-inhibitor 0.93
CYP450 2D6 substrate Non-inhibitor 0.9576
CYP450 2C19 substrate Non-inhibitor 0.9676
CYP450 3A4 substrate Non-inhibitor 0.9249
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9827
Ames test Non AMES toxic 0.9196
Carcinogenicity Non-carcinogens 0.6239
Biodegradation Ready biodegradable 0.9325
Rat acute toxicity 1.5551 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.992
hERG inhibition (predictor II) Non-inhibitor 0.9801
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.45e+01 g/lALOGPS
logP-0.43ALOGPS
logP0.025ChemAxon
logS-0.91ALOGPS
pKa (strongest acidic)1.56ChemAxon
physiological charge-2ChemAxon
hydrogen acceptor count5ChemAxon
hydrogen donor count2ChemAxon
polar surface area91.67ChemAxon
rotatable bond count2ChemAxon
refractivity19.78ChemAxon
polarizability8.05ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound10132
PubChem Substance46504627
ChEBI30842
ChEMBL
HETMAK
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. NAD-dependent malic enzyme, mitochondrial

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
NAD-dependent malic enzyme, mitochondrial P23368 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

Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:21