S-allyl-L-cysteine
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | S-allyl-L-cysteine |
| CAS number | 21593-77-1 |
| JECFA number | 1710 |
| Flavouring type | substances |
| FL No. | 17.036 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 9793905 |
| IUPAC Name | (2R)-2-amino-3-prop-2-enylsulfanylpropanoic acid |
| InChI | InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m0/s1 |
| InChI Key | ZFAHNWWNDFHPOH-YFKPBYRVSA-N |
| Canonical SMILES | C=CCSCC(C(=O)O)N |
| Molecular Formula | C6H11NO2S |
| Wikipedia | S-allylcysteine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 161.219 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Complexity | 127.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B i M A B 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 Q Q C A A A C C j F w A S A C A B A A g i I A C D S C A A A A A A A A B A I A I G A A A A C A A A g A Q A A Q A A A E A A g 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 | 88.6 |
| Monoisotopic Mass | 161.051 |
| Exact Mass | 161.051 |
| XLogP3 | None |
| XLogP3-AA | -2.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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 | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.6796 |
| Human Intestinal Absorption | HIA+ | 0.9581 |
| Caco-2 Permeability | Caco2- | 0.6091 |
| P-glycoprotein Substrate | Non-substrate | 0.6453 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9659 |
| Non-inhibitor | 0.9902 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9115 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6771 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8595 |
| CYP450 2D6 Substrate | Non-substrate | 0.8112 |
| CYP450 3A4 Substrate | Non-substrate | 0.7811 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9393 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9318 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9527 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9295 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9418 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9894 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9713 |
| Non-inhibitor | 0.9721 | |
| AMES Toxicity | Non AMES toxic | 0.8001 |
| Carcinogens | Non-carcinogens | 0.8111 |
| Fish Toxicity | High FHMT | 0.8997 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9477 |
| Honey Bee Toxicity | Low HBT | 0.5000 |
| Biodegradation | Not ready biodegradable | 0.8224 |
| Acute Oral Toxicity | III | 0.7380 |
| Carcinogenicity (Three-class) | Non-required | 0.6793 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.2837 | LogS |
| Caco-2 Permeability | 0.7179 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0060 | LD50, mol/kg |
| Fish Toxicity | 2.2999 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4335 | 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 - Cysteine and derivatives |
| Direct Parent | L-cysteine-S-conjugates |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | L-cysteine-s-conjugate - Alpha-amino acid - L-alpha-amino acid - Amino acid - Allyl sulfur compound - Carboxylic acid - Monocarboxylic acid or derivatives - Thioether - Sulfenyl compound - Dialkylthioether - Carbonyl group - Amine - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Primary aliphatic amine - Organic oxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as l-cysteine-s-conjugates. These are compounds containing L-cysteine where the thio-group is conjugated. |
From ClassyFire