S-ETHYL 2-ACETYLAMINOETHANETHIOATE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | S-ETHYL 2-ACETYLAMINOETHANETHIOATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 4396-62-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 15553243 |
| IUPAC Name | S-ethyl 2-acetamidoethanethioate |
| InChI | InChI=1S/C6H11NO2S/c1-3-10-6(9)4-7-5(2)8/h3-4H2,1-2H3,(H,7,8) |
| InChI Key | LLRORYLEZABTBA-UHFFFAOYSA-N |
| Canonical SMILES | CCSC(=O)CNC(=O)C |
| Molecular Formula | C6H11NO2S |
| Wikipedia | N-acetylthioglycine S-ethyl ester |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 161.219 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 136.0 |
| 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 A A A A A A D F w A S C A A L A A A g I A A E Q E A A A A A A A A B A A A I C I A A A A A A A A A C A A A A A A F g C 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 | 71.5 |
| Monoisotopic Mass | 161.051 |
| Exact Mass | 161.051 |
| XLogP3 | None |
| XLogP3-AA | 0.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9946 |
| Human Intestinal Absorption | HIA+ | 0.9925 |
| Caco-2 Permeability | Caco2+ | 0.5673 |
| P-glycoprotein Substrate | Non-substrate | 0.7109 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8455 |
| Non-inhibitor | 0.9724 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9173 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4799 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7684 |
| CYP450 2D6 Substrate | Non-substrate | 0.7821 |
| CYP450 3A4 Substrate | Non-substrate | 0.6672 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5414 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7123 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9107 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6925 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8976 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6932 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9857 |
| Non-inhibitor | 0.8814 | |
| AMES Toxicity | Non AMES toxic | 0.8599 |
| Carcinogens | Non-carcinogens | 0.5736 |
| Fish Toxicity | Low FHMT | 0.7168 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6194 |
| Honey Bee Toxicity | Low HBT | 0.5203 |
| Biodegradation | Not ready biodegradable | 0.5354 |
| Acute Oral Toxicity | III | 0.6735 |
| Carcinogenicity (Three-class) | Non-required | 0.6173 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.7376 | LogS |
| Caco-2 Permeability | 1.2620 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2305 | LD50, mol/kg |
| Fish Toxicity | 2.3171 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5734 | 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 | N-acyl-alpha amino acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | N-acyl-alpha amino acid or derivatives - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Thiocarboxylic acid ester - Carbothioic s-ester - Thiocarboxylic acid or derivatives - Sulfenyl compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. |
From ClassyFire