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Identification
NameGamma(Amino)-Butyric Acid
Accession NumberDB02530  (EXPT00402)
Typesmall molecule
Groupsexperimental
Description

The most common inhibitory neurotransmitter in the central nervous system. [PubChem]

Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 103.1198
Monoisotopic: 103.063328537
Chemical FormulaC4H9NO2
InChI KeyInChIKey=BTCSSZJGUNDROE-UHFFFAOYSA-N
InChI
InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
IUPAC Name
4-aminobutanoic acid
SMILES
NCCCC(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassAmino Acids, Peptides, and Analogues
Direct parentGamma Amino Acids and Derivatives
Alternative parentsPolyamines; Enolates; Carboxylic Acids; Monoalkylamines
Substituentscarboxylic acid; enolate; polyamine; primary amine; amine; primary aliphatic amine; organonitrogen compound
Classification descriptionThis compound belongs to the gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.
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
2-Hydroxyglutric Aciduria (D And L Form)DiseaseSMP00136
4-Hydroxybutyric Aciduria/Succinic Semialdehyde Dehydrogenase DeficiencyDiseaseSMP00243
Succinic semialdehyde dehydrogenase deficiencyDiseaseSMP00567
Glutamate MetabolismMetabolicSMP00072
HomocarnosinosisDiseaseSMP00385
Hyperinsulinism-Hyperammonemia SyndromeDiseaseSMP00339
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9258
Blood Brain Barrier + 0.9117
Caco-2 permeable - 0.6516
P-glycoprotein substrate Non-substrate 0.7407
P-glycoprotein inhibitor I Non-inhibitor 0.9819
P-glycoprotein inhibitor II Non-inhibitor 0.9677
Renal organic cation transporter Non-inhibitor 0.8182
CYP450 2C9 substrate Non-substrate 0.8751
CYP450 2D6 substrate Non-substrate 0.7724
CYP450 3A4 substrate Non-substrate 0.7728
CYP450 1A2 substrate Non-inhibitor 0.9495
CYP450 2C9 substrate Non-inhibitor 0.9641
CYP450 2D6 substrate Non-inhibitor 0.9786
CYP450 2C19 substrate Non-inhibitor 0.9777
CYP450 3A4 substrate Non-inhibitor 0.942
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9821
Ames test Non AMES toxic 0.8858
Carcinogenicity Non-carcinogens 0.7416
Biodegradation Ready biodegradable 0.9414
Rat acute toxicity 1.1546 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9362
hERG inhibition (predictor II) Non-inhibitor 0.9322
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility3.65e+02 g/lALOGPS
logP-3ALOGPS
logP-2.9ChemAxon
logS0.55ALOGPS
pKa (strongest acidic)4.53ChemAxon
pKa (strongest basic)10.22ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count3ChemAxon
hydrogen donor count2ChemAxon
polar surface area63.32ChemAxon
rotatable bond count3ChemAxon
refractivity25.46ChemAxon
polarizability10.62ChemAxon
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
PubChem Compound119
PubChem Substance46507841
ChemSpider116
BindingDB24183
IUPHAR1067
Guide to Pharmacology1067
HETABU
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Glycine amidinotransferase, mitochondrial

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Glycine amidinotransferase, mitochondrial P50440 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 17:18