4-AMINOBUTYRIC ACID
Relevant Data
Flavouring Substances Approved by European Union:
General Information
| CAS number: | 1956-12-2 |
| JECFA number: | 1771 |
| FEMA number: | 4288 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2007 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 947-JECFA68/ |
| Tox Monograph: | FAS 59-JECFA68/ |
| Specification: | FAO JECFA Monographs 4-JECFA 68/ . N |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 119 |
| IUPAC Name | 4-aminobutanoic acid |
| InChI | InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) |
| InChI Key | BTCSSZJGUNDROE-UHFFFAOYSA-N |
| Canonical SMILES | C(CC(=O)O)CN |
| Molecular Formula | C4H9NO2 |
| Wikipedia | γ-aminobutyric acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 103.121 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 62.7 |
| CACTVS Substructure Key Fingerprint | A A A D c c B i M A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A H g A Q C A A A C A D B g A Q A C A B A A g A I A A C Q C A A A A A A A A A A A A I E A A A A A A B A A g A A A Q A A E E A A A A A A k A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 63.3 |
| Monoisotopic Mass | 103.063 |
| Exact Mass | 103.063 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9117 |
| Human Intestinal Absorption | HIA+ | 0.9258 |
| Caco-2 Permeability | Caco2- | 0.6516 |
| P-glycoprotein Substrate | Non-substrate | 0.7407 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9819 |
| Non-inhibitor | 0.9677 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8182 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5732 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8751 |
| CYP450 2D6 Substrate | Non-substrate | 0.7724 |
| CYP450 3A4 Substrate | Non-substrate | 0.7728 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9495 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9641 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9786 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9777 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9420 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9821 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9362 |
| Non-inhibitor | 0.9322 | |
| AMES Toxicity | Non AMES toxic | 0.8858 |
| Carcinogens | Non-carcinogens | 0.7416 |
| Fish Toxicity | Low FHMT | 0.9614 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 1.0000 |
| Honey Bee Toxicity | Low HBT | 0.5734 |
| Biodegradation | Ready biodegradable | 0.9414 |
| Acute Oral Toxicity | IV | 0.5212 |
| Carcinogenicity (Three-class) | Non-required | 0.6105 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.2866 | LogS |
| Caco-2 Permeability | 0.8862 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.1546 | LD50, mol/kg |
| Fish Toxicity | 3.3845 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.2136 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives |
| Direct Parent | Gamma amino acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Gamma amino acid or derivatives - Amino fatty acid - Straight chain fatty acid - Fatty acid - Fatty acyl - Amino acid - Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxide - Organopnictogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Amine - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. |
From ClassyFire