Alpha-Ketomalonic Acid

Identification

Name
Alpha-Ketomalonic Acid
Accession Number
DB03589  (EXPT02110)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
62R514HE48
CAS number
Not Available
Weight
Average: 118.045
Monoisotopic: 117.990223174
Chemical Formula
C3H2O5
InChI Key
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UNAD-dependent malic enzyme, mitochondrialNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB31522
KEGG Compound
C00830
PubChem Compound
10132
PubChem Substance
46504627
ChemSpider
9727
ChEBI
30842
HET
MAK
PDB Entries
1efk / 2bex / 5mdh

Clinical Trials

Clinical Trials
Not Available

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 Solubility14.5 mg/mLALOGPS
logP-0.43ALOGPS
logP0.025ChemAxon
logS-0.91ALOGPS
pKa (Strongest Acidic)1.56ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area91.67 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity19.78 m3·mol-1ChemAxon
Polarizability8.05 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.681
Blood Brain Barrier+0.8857
Caco-2 permeable-0.8045
P-glycoprotein substrateNon-substrate0.8014
P-glycoprotein inhibitor INon-inhibitor0.9733
P-glycoprotein inhibitor IINon-inhibitor0.9325
Renal organic cation transporterNon-inhibitor0.9549
CYP450 2C9 substrateNon-substrate0.8618
CYP450 2D6 substrateNon-substrate0.9228
CYP450 3A4 substrateNon-substrate0.7832
CYP450 1A2 substrateNon-inhibitor0.9553
CYP450 2C9 inhibitorNon-inhibitor0.93
CYP450 2D6 inhibitorNon-inhibitor0.9576
CYP450 2C19 inhibitorNon-inhibitor0.9676
CYP450 3A4 inhibitorNon-inhibitor0.9249
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9827
Ames testNon AMES toxic0.9196
CarcinogenicityNon-carcinogens0.6239
BiodegradationReady biodegradable0.9325
Rat acute toxicity1.5551 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.992
hERG inhibition (predictor II)Non-inhibitor0.9801
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Dicarboxylic acids and derivatives
Direct Parent
Dicarboxylic acids and derivatives
Alternative Parents
Alpha-keto acids and derivatives / Alpha-hydroxy ketones / Carboxylic acids / Organic oxides / Hydrocarbon derivatives
Substituents
Keto acid / Dicarboxylic acid or derivatives / Alpha-keto acid / Alpha-hydroxy ketone / Ketone / Carboxylic acid / Organic oxygen compound / Organic oxide / Hydrocarbon derivative / Organooxygen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
oxo dicarboxylic acid (CHEBI:30842)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Oxaloacetate decarboxylase activity
Specific Function
Not Available
Gene Name
ME2
Uniprot ID
P23368
Uniprot Name
NAD-dependent malic enzyme, mitochondrial
Molecular Weight
65442.945 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. [PubMed:17139284]
  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:17016423]

Drug created on June 13, 2005 07:24 / Updated on October 02, 2017 05:24