Identification
- Generic Name
- Beta-Amino Isobutyrate
- DrugBank Accession Number
- DB03432
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Beta-Amino Isobutyrate (DB03432)
- Weight
- Average: 102.1118
Monoisotopic: 102.055503505 - Chemical Formula
- C4H8NO2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Beta amino acids and derivatives
- Alternative Parents
- Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds / Organic anions
- Substituents
- Aliphatic acyclic compound / Amine / Amino acid / Beta amino acid or derivatives / Carbonyl group / Carboxylic acid / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic anion / Organic nitrogen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- 3-aminoisobutyrate (CHEBI:49097)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- QCHPKSFMDHPSNR-GSVOUGTGSA-M
- InChI
- InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m1/s1
- IUPAC Name
- (2R)-3-amino-2-methylpropanoate
- SMILES
- C[C@H](CN)C([O-])=O
References
- General References
- Not Available
- External Links
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 567.0 mg/mL ALOGPS logP -0.83 ALOGPS logP -2.6 Chemaxon logS 0.67 ALOGPS pKa (Strongest Acidic) 4.17 Chemaxon pKa (Strongest Basic) 10.32 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 66.15 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 36.11 m3·mol-1 Chemaxon Polarizability 10.04 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 + 0.9588 Blood Brain Barrier + 0.9625 Caco-2 permeable + 0.5052 P-glycoprotein substrate Non-substrate 0.8702 P-glycoprotein inhibitor I Non-inhibitor 0.9834 P-glycoprotein inhibitor II Non-inhibitor 0.9655 Renal organic cation transporter Non-inhibitor 0.8995 CYP450 2C9 substrate Non-substrate 0.8447 CYP450 2D6 substrate Non-substrate 0.8082 CYP450 3A4 substrate Non-substrate 0.8016 CYP450 1A2 substrate Non-inhibitor 0.8512 CYP450 2C9 inhibitor Non-inhibitor 0.9227 CYP450 2D6 inhibitor Non-inhibitor 0.9564 CYP450 2C19 inhibitor Non-inhibitor 0.9655 CYP450 3A4 inhibitor Non-inhibitor 0.9869 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9835 Ames test Non AMES toxic 0.8894 Carcinogenicity Carcinogens 0.5876 Biodegradation Ready biodegradable 0.9839 Rat acute toxicity 1.6504 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9273 hERG inhibition (predictor II) Non-inhibitor 0.9623
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 122.151955 predictedDeepCCS 1.0 (2019) [M+H]+ 124.94942 predictedDeepCCS 1.0 (2019) [M+Na]+ 133.25423 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52