L-CYSTEINE MONOHYDROCHLORIDE
Relevant Data
Flavouring Substances Approved by European Union:
General Information
| Mainterm | L-CYSTEINE MONOHYDROCHLORIDE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 52-89-1 |
| Regnum |
184.1272 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 60960 |
| IUPAC Name | (2R)-2-amino-3-sulfanylpropanoic acid;hydrochloride |
| InChI | InChI=1S/C3H7NO2S.ClH/c4-2(1-7)3(5)6;/h2,7H,1,4H2,(H,5,6);1H/t2-;/m0./s1 |
| InChI Key | IFQSXNOEEPCSLW-DKWTVANSSA-N |
| Canonical SMILES | C(C(C(=O)O)N)S.Cl |
| Molecular Formula | C3H7NO2S |
| Wikipedia | zinc cysteinate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 157.612 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Complexity | 75.3 |
| CACTVS Substructure Key Fingerprint | A A A D c c B C M A B 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 H g Q Q C A A A C C j F w A S A C A B A A g Q 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 | 64.3 |
| Monoisotopic Mass | 156.996 |
| Exact Mass | 156.996 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| Defined Atom Stereocenter Count | 1 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 2 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.7061 |
| Human Intestinal Absorption | HIA+ | 0.9908 |
| Caco-2 Permeability | Caco2- | 0.6650 |
| P-glycoprotein Substrate | Non-substrate | 0.8448 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9843 |
| Non-inhibitor | 0.9902 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9475 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7384 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8116 |
| CYP450 2D6 Substrate | Non-substrate | 0.8206 |
| CYP450 3A4 Substrate | Non-substrate | 0.7800 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8600 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9340 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9460 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9100 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8850 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9854 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9884 |
| Non-inhibitor | 0.9632 | |
| AMES Toxicity | AMES toxic | 0.9552 |
| Carcinogens | Non-carcinogens | 0.6927 |
| Fish Toxicity | Low FHMT | 0.6803 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9110 |
| Honey Bee Toxicity | Low HBT | 0.5190 |
| Biodegradation | Not ready biodegradable | 0.5594 |
| Acute Oral Toxicity | III | 0.6295 |
| Carcinogenicity (Three-class) | Non-required | 0.7007 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.3777 | LogS |
| Caco-2 Permeability | 0.3139 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4631 | LD50, mol/kg |
| Fish Toxicity | 2.4261 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3627 | 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 | Cysteine and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Cysteine or derivatives - Alpha-amino acid - L-alpha-amino acid - Amino acid - Alkylthiol - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Hydrochloride - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Primary aliphatic amine - Carbonyl group - Amine - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as cysteine and derivatives. These are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
From ClassyFire