BETA-ALANINE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | BETA-ALANINE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 107-95-9 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 239 |
| IUPAC Name | 3-aminopropanoic acid |
| InChI | InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) |
| InChI Key | UCMIRNVEIXFBKS-UHFFFAOYSA-N |
| Canonical SMILES | C(CN)C(=O)O |
| Molecular Formula | C3H7NO2 |
| Wikipedia | β-alanine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 89.094 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Complexity | 52.8 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B C 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 A g A A A A A Q A A C E 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 = = |
| Topological Polar Surface Area | 63.3 |
| Monoisotopic Mass | 89.048 |
| Exact Mass | 89.048 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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+ | 0.7989 |
| Human Intestinal Absorption | HIA+ | 0.9004 |
| Caco-2 Permeability | Caco2- | 0.5996 |
| P-glycoprotein Substrate | Non-substrate | 0.7836 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9654 |
| Non-inhibitor | 0.9572 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8567 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6203 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8728 |
| CYP450 2D6 Substrate | Non-substrate | 0.7638 |
| CYP450 3A4 Substrate | Non-substrate | 0.7882 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9235 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9508 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9696 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9761 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9583 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9847 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9149 |
| Non-inhibitor | 0.9221 | |
| AMES Toxicity | Non AMES toxic | 0.8267 |
| Carcinogens | Non-carcinogens | 0.7603 |
| Fish Toxicity | Low FHMT | 0.9551 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 1.0000 |
| Honey Bee Toxicity | Low HBT | 0.5631 |
| Biodegradation | Ready biodegradable | 0.9607 |
| Acute Oral Toxicity | III | 0.5168 |
| Carcinogenicity (Three-class) | Non-required | 0.6419 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.1621 | LogS |
| Caco-2 Permeability | 0.6546 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.1302 | LD50, mol/kg |
| Fish Toxicity | 3.2456 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.2042 | pIGC50, ug/L |
From admetSAR
Toxicity Profile
| Route of Exposure | None |
|---|---|
| Mechanism of Toxicity | None |
| Metabolism | None |
| Toxicity Values | None |
| Lethal Dose | None |
| Carcinogenicity (IARC Classification) | No indication of carcinogenicity to humans (not listed by IARC). |
| Minimum Risk Level | None |
| Health Effects | Chronically high levels of beta-alanine are associated with at least 2 inborn errors of metabolism including: GABA-Transaminase Deficiency and Methylmalonate Semialdehyde Dehydrogenase Deficiency. |
| Treatment | None |
| Reference |
|
From T3DB
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 | Beta amino acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Beta amino acid or derivatives - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Amine - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Primary aliphatic amine - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Aliphatic acyclic compound |
| 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. |
From ClassyFire
Targets
- General Function:
- Neurotransmitter:sodium symporter activity
- Specific Function:
- Sodium-dependent GABA and taurine transporter. In presynaptic terminals, regulates GABA signaling termination through GABA uptake. May also be involved in beta-alanine transport.
- Gene Name:
- SLC6A13
- Uniprot ID:
- Q9NSD5
- Molecular Weight:
- 68008.205 Da
References
- Nakada K, Yoshikawa M, Ide S, Suemasa A, Kawamura S, Kobayashi T, Masuda E, Ito Y, Hayakawa W, Katayama T, Yamada S, Arisawa M, Minami M, Shuto S: Cyclopropane-based conformational restriction of GABA by a stereochemical diversity-oriented strategy: identification of an efficient lead for potent inhibitors of GABA transports. Bioorg Med Chem. 2013 Sep 1;21(17):4938-50. doi: 10.1016/j.bmc.2013.06.063. Epub 2013 Jul 8. [23886812 ]
- General Function:
- Neurotransmitter:sodium symporter activity
- Specific Function:
- Terminates the action of GABA by its high affinity sodium-dependent reuptake into presynaptic terminals.
- Gene Name:
- SLC6A11
- Uniprot ID:
- P48066
- Molecular Weight:
- 70605.145 Da
References
- Nakada K, Yoshikawa M, Ide S, Suemasa A, Kawamura S, Kobayashi T, Masuda E, Ito Y, Hayakawa W, Katayama T, Yamada S, Arisawa M, Minami M, Shuto S: Cyclopropane-based conformational restriction of GABA by a stereochemical diversity-oriented strategy: identification of an efficient lead for potent inhibitors of GABA transports. Bioorg Med Chem. 2013 Sep 1;21(17):4938-50. doi: 10.1016/j.bmc.2013.06.063. Epub 2013 Jul 8. [23886812 ]
- General Function:
- L-proline transmembrane transporter activity
- Specific Function:
- Neutral amino acid/proton symporter. Has a pH-dependent electrogenic transport activity for small amino acids such as glycine, alanine and proline. Besides small apolar L-amino acids, it also recognize their D-enantiomers and selected amino acid derivatives such as gamma-aminobutyric acid (By similarity).
- Gene Name:
- SLC36A1
- Uniprot ID:
- Q7Z2H8
- Molecular Weight:
- 53075.045 Da
References
- Thondorf I, Voigt V, Schafer S, Gebauer S, Zebisch K, Laug L, Brandsch M: Three-dimensional quantitative structure-activity relationship analyses of substrates of the human proton-coupled amino acid transporter 1 (hPAT1). Bioorg Med Chem. 2011 Nov 1;19(21):6409-18. doi: 10.1016/j.bmc.2011.08.058. Epub 2011 Sep 5. [21955456 ]
- General Function:
- Catalyzes the condensation of pantoate with beta-alanine in an ATP-dependent reaction via a pantoyl-adenylate intermediate.
- Specific Function:
- Atp binding
- Gene Name:
- panC
- Uniprot ID:
- P9WIL5
- Molecular Weight:
- 32677.14 Da
From T3DB