DL-ALANINE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | DL-ALANINE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 302-72-7 |
| Regnum |
172.540 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 602 |
| IUPAC Name | 2-aminopropanoic acid |
| InChI | InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6) |
| InChI Key | QNAYBMKLOCPYGJ-UHFFFAOYSA-N |
| Canonical SMILES | CC(C(=O)O)N |
| Molecular Formula | C3H7NO2 |
| Wikipedia | DL-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 | 1 |
| Complexity | 61.8 |
| 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 C j B g A Q C 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 G A A A A C A A A A A A A A Q A A A 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 | 1 |
| 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+ | 0.6314 |
| Human Intestinal Absorption | HIA+ | 0.9506 |
| Caco-2 Permeability | Caco2- | 0.8957 |
| P-glycoprotein Substrate | Non-substrate | 0.8222 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9919 |
| Non-inhibitor | 0.9952 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9644 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6664 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8125 |
| CYP450 2D6 Substrate | Non-substrate | 0.8851 |
| CYP450 3A4 Substrate | Non-substrate | 0.8204 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9460 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9645 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9748 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9797 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9384 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9938 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9891 |
| Non-inhibitor | 0.9841 | |
| AMES Toxicity | Non AMES toxic | 0.9339 |
| Carcinogens | Non-carcinogens | 0.6200 |
| Fish Toxicity | Low FHMT | 0.7134 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9839 |
| Honey Bee Toxicity | Low HBT | 0.5331 |
| Biodegradation | Ready biodegradable | 0.7662 |
| Acute Oral Toxicity | III | 0.5360 |
| Carcinogenicity (Three-class) | Non-required | 0.6749 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.7886 | LogS |
| Caco-2 Permeability | 0.4547 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.0339 | LD50, mol/kg |
| Fish Toxicity | 3.4484 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.5728 | 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 - Alpha amino acids and derivatives |
| Direct Parent | Alanine and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alanine or derivatives - Alpha-amino acid - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Primary aliphatic amine - Carbonyl group - Amine - Organopnictogen compound - Organic oxide - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as alanine and derivatives. These are compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
From ClassyFire