2-aminoisobutyric acid
Identification
- Generic Name
- 2-aminoisobutyric acid
- DrugBank Accession Number
- DB02952
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-aminoisobutyric acid (DB02952)
- Weight
- Average: 103.1198
Monoisotopic: 103.063328537 - Chemical Formula
- C4H9NO2
- Synonyms
- 2-Amino-2-methylpropanoic acid
- 2-aminoisobutyric acid
- alpha-Aminoisobutyric acid
- alpha-Methylalanine
- α-aminoisobutanoic acid
- α-aminoisobutyric acid
- α-methylalanine
- α,α-dimethylglycine
- External IDs
- CB 1637
Pharmacology
- Indication
Not Available
Accelerate your drug discovery research with the industry’s only fully connected ADMET dataset, ideal for:Accelerate your drug discovery research with our fully connected ADMET dataset- Contraindications & Blackbox Warnings
Contraindications & Blackbox WarningsWith our commercial data, access important information on dangerous risks, contraindications, and adverse effects.Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCorticoliberin Not Available Humans UPro-neuropeptide Y Not Available Humans - 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
Reduce medical errorsand improve treatment outcomes with our comprehensive & structured data on drug adverse effects.Reduce medical errors & improve treatment outcomes with our adverse effects data- 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 alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Alpha amino acids
- Alternative Parents
- Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Alpha-amino acid / Amine / Amino acid / Carbonyl group / Carboxylic acid / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic nitrogen compound / Organic oxide
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- 2,2-dialkylglycine (CHEBI:27971) / Amino fatty acids (LMFA01100053)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 1E7ZW41IQU
- CAS number
- 62-57-7
- InChI Key
- FUOOLUPWFVMBKG-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
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0001906
- KEGG Compound
- C03665
- PubChem Compound
- 6119
- PubChem Substance
- 46508838
- ChemSpider
- 5891
- BindingDB
- 36629
- ChEBI
- 27971
- ChEMBL
- CHEMBL1230906
- ZINC
- ZINC000000901801
- PDBe Ligand
- AIB
- Wikipedia
- 2-Aminoisobutyric_acid
- PDB Entries
- 1ai1 / 1amt / 1dlz / 1ee7 / 1efr / 1f58 / 1fev / 1fvn / 1go9 / 1goe … show 63 more
Clinical Trials
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
Property Value Source Water Solubility 337.0 mg/mL ALOGPS logP -2.4 ALOGPS logP -2.4 ChemAxon logS 0.51 ALOGPS pKa (Strongest Acidic) 2.58 ChemAxon pKa (Strongest Basic) 9.72 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 63.32 Å2 ChemAxon Rotatable Bond Count 1 ChemAxon Refractivity 25.21 m3·mol-1 ChemAxon Polarizability 10.33 Å3 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter No ChemAxon Veber's Rule No ChemAxon MDDR-like Rule No ChemAxon - 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 inhibitor Non-inhibitor 0.9537 CYP450 2D6 inhibitor Non-inhibitor 0.9505 CYP450 2C19 inhibitor Non-inhibitor 0.96 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Targets
Accelerate your drug discovery research
with our fully connected ADMET & drug target dataset.
Accelerate your drug discovery research with our ADMET & drug target dataset
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Receptor binding
- Specific Function
- Hormone regulating the release of corticotropin from pituitary gland (By similarity). Induces NLRP6 in intestinal epithelial cells, hence may influence gut microbiota profile (By similarity).
- Gene Name
- CRH
- Uniprot ID
- P06850
- Uniprot Name
- Corticoliberin
- Molecular Weight
- 21421.505 Da
References
- 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. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Receptor binding
- Specific Function
- NPY is implicated in the control of feeding and in secretion of gonadotrophin-release hormone.
- Gene Name
- NPY
- Uniprot ID
- P01303
- Uniprot Name
- Pro-neuropeptide Y
- Molecular Weight
- 10851.29 Da
References
- 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. [Article]
Transporters
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- Actions
- Substrate
- General Function
- Transporter activity
- Specific Function
- Sodium-independent transporter that mediates the update of aromatic acid. Can function as a net efflux pathway for aromatic amino acids in the basosolateral epithelial cells (By similarity).
- Gene Name
- SLC16A10
- Uniprot ID
- Q8TF71
- Uniprot Name
- Monocarboxylate transporter 10
- Molecular Weight
- 55492.07 Da
References
- 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. [Article]
Drug created on June 13, 2005 13:24 / Updated on June 12, 2020 16:52