3-(Methylthio)butyric acid
General Information
| Chemical name | 3-(Methylthio)butyric acid |
| CAS number | 16630-65-2 |
| Flavouring type | substances |
| FL No. | 12.178 |
| 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 | 86043 |
| IUPAC Name | 3-methylsulfanylbutanoic acid |
| InChI | InChI=1S/C5H10O2S/c1-4(8-2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7) |
| InChI Key | QWAKSOMWGWIYQP-UHFFFAOYSA-N |
| Canonical SMILES | CC(CC(=O)O)SC |
| Molecular Formula | C5H10O2S |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 134.193 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 82.5 |
| 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 B A g A A A A Q 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 A = = |
| Topological Polar Surface Area | 62.6 |
| Monoisotopic Mass | 134.04 |
| Exact Mass | 134.04 |
| XLogP3 | None |
| XLogP3-AA | 0.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.9687 |
| Human Intestinal Absorption | HIA+ | 0.9812 |
| Caco-2 Permeability | Caco2+ | 0.6389 |
| P-glycoprotein Substrate | Non-substrate | 0.7906 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9728 |
| Non-inhibitor | 0.9885 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9530 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5619 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7399 |
| CYP450 2D6 Substrate | Non-substrate | 0.8843 |
| CYP450 3A4 Substrate | Non-substrate | 0.7373 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8727 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9562 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9443 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9615 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9905 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9893 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9896 |
| Non-inhibitor | 0.9691 | |
| AMES Toxicity | Non AMES toxic | 0.9660 |
| Carcinogens | Non-carcinogens | 0.5115 |
| Fish Toxicity | High FHMT | 0.8770 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6188 |
| Honey Bee Toxicity | High HBT | 0.8244 |
| Biodegradation | Ready biodegradable | 0.7071 |
| Acute Oral Toxicity | III | 0.7963 |
| Carcinogenicity (Three-class) | Non-required | 0.8247 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.5072 | LogS |
| Caco-2 Permeability | 1.3381 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0882 | LD50, mol/kg |
| Fish Toxicity | 2.6502 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4946 | 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 | Thia fatty acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Thia 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 thia fatty acids. These are fatty acid derivatives obtained by insertion of a sulfur atom at specific positions in the chain. |
From ClassyFire