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Identification
NameGlyoxalate, Glyoxylate
Accession NumberDB04343  (EXPT01614)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS number298-12-4
WeightAverage: 74.0355
Monoisotopic: 74.00039393
Chemical FormulaC2H2O3
InChI KeyHHLFWLYXYJOTON-UHFFFAOYSA-N
InChI
InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)
IUPAC Name
2-oxoacetic acid
SMILES
OC(=O)C=O
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as carboxylic acids. These are compounds containing a carboxylic acid group with the formula -C(=O)OH.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acids
Direct ParentCarboxylic acids
Alternative Parents
Substituents
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Hydrocarbon derivative
  • Short-chain aldehyde
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
Pathways
PathwayCategorySMPDB ID
Primary Hyperoxaluria Type IDiseaseSMP00352
Pyruvate Carboxylase DeficiencyDiseaseSMP00350
Alanine MetabolismMetabolicSMP00055
Lactic AcidemiaDiseaseSMP00313
Non Ketotic HyperglycinemiaDiseaseSMP00223
Dimethylglycine Dehydrogenase DeficiencyDiseaseSMP00242
Glycine and Serine MetabolismMetabolicSMP00004
Dimethylglycine Dehydrogenase DeficiencyDiseaseSMP00484
3-Phosphoglycerate dehydrogenase deficiencyDiseaseSMP00721
Dihydropyrimidine Dehydrogenase Deficiency (DHPD)DiseaseSMP00179
SarcosinemiaDiseaseSMP00244
Hyperglycinemia, non-ketoticDiseaseSMP00485
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9438
Blood Brain Barrier+0.9511
Caco-2 permeable-0.6479
P-glycoprotein substrateNon-substrate0.8635
P-glycoprotein inhibitor INon-inhibitor0.9774
P-glycoprotein inhibitor IINon-inhibitor0.9786
Renal organic cation transporterNon-inhibitor0.9556
CYP450 2C9 substrateNon-substrate0.8352
CYP450 2D6 substrateNon-substrate0.9403
CYP450 3A4 substrateNon-substrate0.8286
CYP450 1A2 substrateNon-inhibitor0.9697
CYP450 2C9 substrateNon-inhibitor0.9683
CYP450 2D6 substrateNon-inhibitor0.9619
CYP450 2C19 substrateNon-inhibitor0.9881
CYP450 3A4 substrateNon-inhibitor0.9892
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9961
Ames testNon AMES toxic0.7673
CarcinogenicityCarcinogens 0.5
BiodegradationReady biodegradable0.8937
Rat acute toxicity1.5816 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9925
hERG inhibition (predictor II)Non-inhibitor0.9874
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental Properties
PropertyValueSource
melting point98 °CPhysProp
pKa3.3 (at 25 °C)DEAN,JA (1985)
Predicted Properties
PropertyValueSource
Water Solubility224.0 mg/mLALOGPS
logP-0.59ALOGPS
logP-0.13ChemAxon
logS0.48ALOGPS
pKa (Strongest Acidic)2.61ChemAxon
pKa (Strongest Basic)-9.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity13.5 m3·mol-1ChemAxon
Polarizability5.35 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraGC-MSMS/MSLC-MSMS1D NMR2D NMR
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Malate synthase G

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
Malate synthase G P37330 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. Isocitrate lyase

Kind: protein

Organism: Mycobacterium tuberculosis

Pharmacological action: unknown

Components

Name UniProt ID Details
Isocitrate lyase P0A5H3 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

3. Malate synthase G

Kind: protein

Organism: Mycobacterium tuberculosis

Pharmacological action: unknown

Components

Name UniProt ID Details
Malate synthase G P0A5J4 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

4. Putative regulator of ribonuclease activity

Kind: protein

Organism: Mycobacterium tuberculosis

Pharmacological action: unknown

Components

Name UniProt ID Details
Putative regulator of ribonuclease activity P0A666 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

Transporters

1. Monocarboxylate transporter 4

Kind: protein

Organism: Human

Pharmacological action: unknown

Actions: substrate

Components

Name UniProt ID Details
Monocarboxylate transporter 4 O15427 Details

References:

  1. Manning Fox JE, Meredith D, Halestrap AP: Characterisation of human monocarboxylate transporter 4 substantiates its role in lactic acid efflux from skeletal muscle. J Physiol. 2000 Dec 1;529 Pt 2:285-93. Pubmed

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