3-(Methylthio)propionic acid
General Information
| Chemical name | 3-(Methylthio)propionic acid |
| CAS number | 646-01-5 |
| Flavouring type | substances |
| FL No. | 12.183 |
| 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 | 563 |
| IUPAC Name | 3-methylsulfanylpropanoic acid |
| InChI | InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6) |
| InChI Key | CAOMCZAIALVUPA-UHFFFAOYSA-N |
| Canonical SMILES | CSCCC(=O)O |
| Molecular Formula | C4H8O2S |
| Wikipedia | 3-(methylthio)propionic 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 | 3 |
| Complexity | 62.7 |
| 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 g 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 | 0.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9734 |
| Human Intestinal Absorption | HIA+ | 0.9953 |
| Caco-2 Permeability | Caco2+ | 0.6794 |
| P-glycoprotein Substrate | Non-substrate | 0.6832 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9623 |
| Non-inhibitor | 0.9891 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9001 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6288 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7790 |
| CYP450 2D6 Substrate | Non-substrate | 0.8605 |
| CYP450 3A4 Substrate | Non-substrate | 0.6899 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7941 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9627 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9588 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9684 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9890 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9957 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9405 |
| Non-inhibitor | 0.9630 | |
| AMES Toxicity | Non AMES toxic | 0.9746 |
| Carcinogens | Non-carcinogens | 0.7575 |
| Fish Toxicity | High FHMT | 0.5145 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7167 |
| Honey Bee Toxicity | High HBT | 0.7044 |
| Biodegradation | Ready biodegradable | 0.8341 |
| Acute Oral Toxicity | III | 0.8316 |
| Carcinogenicity (Three-class) | Non-required | 0.7674 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.3378 | LogS |
| Caco-2 Permeability | 1.5218 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0557 | LD50, mol/kg |
| Fish Toxicity | 2.9108 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7610 | 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 | Straight chain fatty acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Straight chain 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 straight chain fatty acids. These are fatty acids with a straight aliphatic chain. |
From ClassyFire