2-(Methylthio)propionic acid
General Information
| Chemical name | 2-(Methylthio)propionic acid |
| CAS number | 58809-73-7 |
| Flavouring type | substances |
| FL No. | 12.182 |
| 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 | 100851 |
| IUPAC Name | 2-methylsulfanylpropanoic acid |
| InChI | InChI=1S/C4H8O2S/c1-3(7-2)4(5)6/h3H,1-2H3,(H,5,6) |
| InChI Key | SBJPKUSFMZKDRZ-UHFFFAOYSA-N |
| Canonical SMILES | CC(C(=O)O)SC |
| Molecular Formula | C4H8O2S |
| Wikipedia | S-methylthiolactic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 120.166 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Complexity | 72.1 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 G g Q A C A A A C A C E w A C C C A A A A g g I A A C Q C A A A A A A A A B A A A A E A A A A A A A A A A A A A Q 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 A A = = |
| Topological Polar Surface Area | 62.6 |
| Monoisotopic Mass | 120.025 |
| Exact Mass | 120.025 |
| XLogP3 | None |
| XLogP3-AA | 0.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9496 |
| Human Intestinal Absorption | HIA+ | 0.9794 |
| Caco-2 Permeability | Caco2+ | 0.6028 |
| P-glycoprotein Substrate | Non-substrate | 0.8741 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9868 |
| Non-inhibitor | 0.9904 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9502 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6551 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7489 |
| CYP450 2D6 Substrate | Non-substrate | 0.9243 |
| CYP450 3A4 Substrate | Non-substrate | 0.7700 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9356 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9063 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9583 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9667 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9802 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9839 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9911 |
| Non-inhibitor | 0.9820 | |
| AMES Toxicity | Non AMES toxic | 0.9599 |
| Carcinogens | Carcinogens | 0.5762 |
| Fish Toxicity | High FHMT | 0.5531 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8160 |
| Honey Bee Toxicity | High HBT | 0.8720 |
| Biodegradation | Ready biodegradable | 0.7304 |
| Acute Oral Toxicity | III | 0.5705 |
| Carcinogenicity (Three-class) | Non-required | 0.7989 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.3907 | LogS |
| Caco-2 Permeability | 1.4487 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8978 | LD50, mol/kg |
| Fish Toxicity | 3.5691 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.9242 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acids and conjugates |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acids and conjugates |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acid - Dialkylthioether - Sulfenyl compound - Thioether - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty acids and conjugates. These are aliphatic monocarboxylic acids with a saturated or unsaturated aliphatic tail (with at least 4 Carbon atoms). |
From ClassyFire