NAV

Aminooxyacetic acid

Identification

Generic Name
Aminooxyacetic acid
DrugBank Accession Number
DB02079
Background

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

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 91.066
Monoisotopic: 91.026943031
Chemical Formula
C2H5NO3
Synonyms
  • (aminooxy)acetic acid
  • aminoxyacetic acid
  • AOAA
  • carboxymethoxyamine
  • Carboxymethoxylamine
External IDs
  • U-7524
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
USerine--pyruvate aminotransferaseNot AvailableHumans
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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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
Aliphatic acyclic compound / Carbonyl group / Carboxylic acid / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organooxygen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
14I68GI3OQ
CAS number
645-88-5
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

References

General References
Not Available
PubChem Compound
286
PubChem Substance
46507597
ChemSpider
280
ChEMBL
CHEMBL347862
ZINC
ZINC000004689151
PDBe Ligand
AOA
Wikipedia
Aminooxyacetic_acid
PDB Entries
1h0c / 1j04 / 1wyv

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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-MSsplash10-052g-9000000000-33664d6bdf800839259a
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0002-0900000000-3c1e974a82b7aa1974ee
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-8d16da61cf18b04fcb20
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-81c665ed255813044276
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-2d6323bf3f09b1c1e69e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-1133d1acc1be5e4a781f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0005-9000000000-a3930fdd79ebfc54fc30
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-2823240af129fabc05e2
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-108.5054132
predicted
DarkChem Lite v0.1.0
[M-H]-128.93459
predicted
DeepCCS 1.0 (2019)
[M+H]+108.6686132
predicted
DarkChem Lite v0.1.0
[M+H]+131.725
predicted
DeepCCS 1.0 (2019)
[M+Na]+108.6071132
predicted
DarkChem Lite v0.1.0
[M+Na]+139.95845
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Serine--pyruvate aminotransferase
Kind
Protein
Organism
Humans
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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52