Aminooxyacetic acid

Identification

Name
Aminooxyacetic acid
Accession Number
DB02079  (EXPT00528)
Type
Small Molecule
Groups
Experimental
Description

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

Structure
Thumb
Synonyms
  • (aminooxy)acetic acid
  • aminoxyacetic acid
  • AOAA
  • carboxymethoxyamine
  • Carboxymethoxylamine
External IDs
U-7524
Product Ingredients
Not Available
Approved Prescription Products
Not Available
Approved Generic Prescription Products
Not Available
Approved Over the Counter Products
Not Available
Unapproved/Other Products
Not Available
International/Other Brands
Not Available
Brand mixtures
Not Available
Categories
UNII
14I68GI3OQ
CAS number
645-88-5
Weight
Average: 91.066
Monoisotopic: 91.026943031
Chemical Formula
C2H5NO3
InChI Key
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
USerine--pyruvate aminotransferaseNot 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

Synthesis Reference
Not Available
General References
Not Available
External Links
PubChem Compound
286
PubChem Substance
46507597
ChemSpider
280
ChEMBL
CHEMBL347862
HET
AOA
ATC Codes
Not Available
AHFS Codes
Not Available
PDB Entries
FDA label
Not Available
MSDS
Not Available

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 Solubility526.0 mg/mLALOGPS
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 Area72.55 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity18.42 m3·mol-1ChemAxon
Polarizability7.61 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9006
Blood Brain Barrier+0.7538
Caco-2 permeable-0.642
P-glycoprotein substrateNon-substrate0.8044
P-glycoprotein inhibitor INon-inhibitor0.9335
P-glycoprotein inhibitor IINon-inhibitor0.9783
Renal organic cation transporterNon-inhibitor0.9366
CYP450 2C9 substrateNon-substrate0.897
CYP450 2D6 substrateNon-substrate0.8436
CYP450 3A4 substrateNon-substrate0.7266
CYP450 1A2 substrateNon-inhibitor0.9045
CYP450 2C9 inhibitorNon-inhibitor0.907
CYP450 2D6 inhibitorNon-inhibitor0.9277
CYP450 2C19 inhibitorNon-inhibitor0.9025
CYP450 3A4 inhibitorNon-inhibitor0.9065
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9435
Ames testAMES toxic0.5062
CarcinogenicityNon-carcinogens0.5542
BiodegradationReady biodegradable0.9136
Rat acute toxicity1.9169 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.985
hERG inhibition (predictor II)Non-inhibitor0.9127
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
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0002-0900000000-3c1e974a82b7aa1974ee
Predicted LC-MS/MS Spectrum - 10V, PositivePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 20V, PositivePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 40V, PositivePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 10V, NegativePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 20V, NegativePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 40V, NegativePredicted LC-MS/MSNot Available

Taxonomy

Description
This 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.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Carboxylic acids
Direct Parent
Carboxylic acids
Alternative Parents
Monocarboxylic acids and derivatives / Organic oxides / Organic nitrogen compounds / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Monocarboxylic acid or derivatives / Carboxylic acid / Organic nitrogen compound / Organic oxygen compound / Organic oxide / Hydrocarbon derivative / Organooxygen compound / Carbonyl group / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Transaminase activity
Specific Function
Not Available
Gene Name
AGXT
Uniprot ID
P21549
Uniprot Name
Serine--pyruvate aminotransferase
Molecular Weight
43009.535 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 September 01, 2017 10:47