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Identification
Name(Aminooxy)Acetic Acid
Accession NumberDB02079  (EXPT00528)
Typesmall molecule
Groupsexperimental
Description

A compound that inhibits aminobutyrate aminotransferase activity in vivo, thereby raising the level of gamma-aminobutyric acid in tissues. [PubChem]

Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number2921-14-4
WeightAverage: 91.066
Monoisotopic: 91.026943031
Chemical FormulaC2H5NO3
InChI KeyInChIKey=NQRKYASMKDDGHT-UHFFFAOYSA-N
InChI
InChI=1S/C2H5NO3/c3-6-1-2(4)5/h1,3H2,(H,4,5)
IUPAC Name
2-(aminooxy)acetic acid
SMILES
NOCC(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganonitrogen Compounds
ClassAmines
SubclassPolyamines
Direct parentPolyamines
Alternative parentsEnolates; Carboxylic Acids
SubstituentsNot Available
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
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9006
Blood Brain Barrier + 0.7538
Caco-2 permeable - 0.642
P-glycoprotein substrate Non-substrate 0.8044
P-glycoprotein inhibitor I Non-inhibitor 0.9335
P-glycoprotein inhibitor II Non-inhibitor 0.9783
Renal organic cation transporter Non-inhibitor 0.9366
CYP450 2C9 substrate Non-substrate 0.897
CYP450 2D6 substrate Non-substrate 0.8436
CYP450 3A4 substrate Non-substrate 0.7266
CYP450 1A2 substrate Non-inhibitor 0.9045
CYP450 2C9 substrate Non-inhibitor 0.907
CYP450 2D6 substrate Non-inhibitor 0.9277
CYP450 2C19 substrate Non-inhibitor 0.9025
CYP450 3A4 substrate Non-inhibitor 0.9065
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9435
Ames test AMES toxic 0.5062
Carcinogenicity Non-carcinogens 0.5542
Biodegradation Ready biodegradable 0.9136
Rat acute toxicity 1.9169 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.985
hERG inhibition (predictor II) Non-inhibitor 0.9127
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility5.26e+02 g/lALOGPS
logP-0.79ALOGPS
logP-2.2ChemAxon
logS0.76ALOGPS
pKa (strongest acidic)3.16ChemAxon
pKa (strongest basic)4.52ChemAxon
physiological charge-1ChemAxon
hydrogen acceptor count4ChemAxon
hydrogen donor count2ChemAxon
polar surface area72.55ChemAxon
rotatable bond count2ChemAxon
refractivity18.42ChemAxon
polarizability7.61ChemAxon
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 Compound286
PubChem Substance46507597
ChemSpider280
HETAOA
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Serine--pyruvate aminotransferase

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Serine--pyruvate aminotransferase P21549 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 17:17