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Identification
NameGlyoxalate, Glyoxylate
Accession NumberDB04343  (EXPT01614)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number298-12-4
WeightAverage: 74.0355
Monoisotopic: 74.00039393
Chemical FormulaC2H2O3
InChI KeyInChIKey=HHLFWLYXYJOTON-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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganonitrogen Compounds
ClassAmines
SubclassPolyamines
Direct parentPolyamines
Alternative parentsEnolates; Carboxylic Acids; Aldehydes
Substituentsaldehyde
Classification descriptionThis compound belongs to the polyamines. These are compounds containing more than one amine group.
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
Lactic AcidemiaDiseaseSMP00313
Alanine MetabolismMetabolicSMP00055
Pyruvate Carboxylase DeficiencyDiseaseSMP00350
Dimethylglycine Dehydrogenase DeficiencyDiseaseSMP00242
Dihydropyrimidine Dehydrogenase Deficiency (DHPD)DiseaseSMP00179
DimethylglycinuriaDiseaseSMP00484
Glycine and Serine MetabolismMetabolicSMP00004
Non Ketotic HyperglycinemiaDiseaseSMP00223
Hyperglycinemia, non-ketoticDiseaseSMP00485
Primary Hyperoxaluria Type IDiseaseSMP00352
SarcosinemiaDiseaseSMP00244
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9438
Blood Brain Barrier + 0.9511
Caco-2 permeable - 0.6479
P-glycoprotein substrate Non-substrate 0.8635
P-glycoprotein inhibitor I Non-inhibitor 0.9774
P-glycoprotein inhibitor II Non-inhibitor 0.9786
Renal organic cation transporter Non-inhibitor 0.9556
CYP450 2C9 substrate Non-substrate 0.8352
CYP450 2D6 substrate Non-substrate 0.9403
CYP450 3A4 substrate Non-substrate 0.8286
CYP450 1A2 substrate Non-inhibitor 0.9697
CYP450 2C9 substrate Non-inhibitor 0.9683
CYP450 2D6 substrate Non-inhibitor 0.9619
CYP450 2C19 substrate Non-inhibitor 0.9881
CYP450 3A4 substrate Non-inhibitor 0.9892
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9961
Ames test Non AMES toxic 0.7673
Carcinogenicity Carcinogens 0.5
Biodegradation Ready biodegradable 0.8937
Rat acute toxicity 1.5816 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9925
hERG inhibition (predictor II) Non-inhibitor 0.9874
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 solubility2.24e+02 g/lALOGPS
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 area54.37ChemAxon
rotatable bond count1ChemAxon
refractivity13.5ChemAxon
polarizability5.35ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
Spectra
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC00048
PubChem Compound760
PubChem Substance46507705
BindingDB19472
ChEBI16891
ChEMBL
HETGLV
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

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

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

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