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Identification
NameAlpha-Aminoisobutyric Acid
Accession NumberDB02952  (EXPT00471)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
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 KeyFUOOLUPWFVMBKG-UHFFFAOYSA-N
InChI
InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
IUPAC Name
2-amino-2-methylpropanoic acid
SMILES
CC(C)(N)C(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassAmino Acids, Peptides, and Analogues
Direct parentAlpha 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 alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
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 + 0.9374
Blood Brain Barrier + 0.6572
Caco-2 permeable - 0.8229
P-glycoprotein substrate Non-substrate 0.7458
P-glycoprotein inhibitor I Non-inhibitor 0.9846
P-glycoprotein inhibitor II Non-inhibitor 0.9946
Renal organic cation transporter Non-inhibitor 0.9682
CYP450 2C9 substrate Non-substrate 0.8431
CYP450 2D6 substrate Non-substrate 0.8789
CYP450 3A4 substrate Non-substrate 0.702
CYP450 1A2 substrate Non-inhibitor 0.6361
CYP450 2C9 substrate Non-inhibitor 0.9537
CYP450 2D6 substrate Non-inhibitor 0.9505
CYP450 2C19 substrate Non-inhibitor 0.96
CYP450 3A4 substrate Non-inhibitor 0.9116
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9864
Ames test Non AMES toxic 0.8898
Carcinogenicity Non-carcinogens 0.5706
Biodegradation Not ready biodegradable 0.8133
Rat acute toxicity 1.8380 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9974
hERG inhibition (predictor II) Non-inhibitor 0.9768
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility3.37e+02 g/lALOGPS
logP-2.5ALOGPS
logP-2.4ChemAxon
logS0.51ALOGPS
pKa (strongest acidic)2.58ChemAxon
pKa (strongest basic)9.72ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count3ChemAxon
hydrogen donor count2ChemAxon
polar surface area63.32ChemAxon
rotatable bond count1ChemAxon
refractivity25.21ChemAxon
polarizability10.33ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraGC-MSMS/MSLC-MS1D NMR2D NMR
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound6119
PubChem Substance46508838
ChEBI40599
ChEMBL
HETAIB
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Corticoliberin

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Corticoliberin P06850 Details

References:

  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

2. Pro-neuropeptide Y

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Pro-neuropeptide Y P01303 Details

References:

  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

Transporters

1. Monocarboxylate transporter 10

Kind: protein

Organism: Human

Pharmacological action: unknown

Actions: substrate

Components

Name UniProt ID Details
Monocarboxylate transporter 10 Q8TF71 Details

References:

  1. Kim DK, Kanai Y, Matsuo H, Kim JY, Chairoungdua A, Kobayashi Y, Enomoto A, Cha SH, Goya T, Endou H: The human T-type amino acid transporter-1: characterization, gene organization, and chromosomal location. Genomics. 2002 Jan;79(1):95-103. Pubmed

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:19