METHYL THIOBUTYRATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
Mainterm | METHYL THIOBUTYRATE |
Doc Type | ASP |
CAS Reg.No.(or other ID) | 2432-51-1 |
Regnum |
From www.fda.gov
Computed Descriptors
Download SDF2D Structure | |
CID | 62444 |
IUPAC Name | S-methyl butanethioate |
InChI | InChI=1S/C5H10OS/c1-3-4-5(6)7-2/h3-4H2,1-2H3 |
InChI Key | GRLJIIJNZJVMGP-UHFFFAOYSA-N |
Canonical SMILES | CCCC(=O)SC |
Molecular Formula | C5H10OS |
Wikipedia | methyl thiobutyrate |
From Pubchem
Computed Properties
Property Name | Property Value |
---|---|
Molecular Weight | 118.194 |
Hydrogen Bond Donor Count | 0 |
Hydrogen Bond Acceptor Count | 2 |
Rotatable Bond Count | 3 |
Complexity | 61.1 |
CACTVS Substructure Key Fingerprint | A A A D c c B g I 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 A A A A C A C A w A C C A A A A A A g I A A A Q A 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 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 A = = |
Topological Polar Surface Area | 42.4 |
Monoisotopic Mass | 118.045 |
Exact Mass | 118.045 |
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
ADMET Predicted Profile --- Classification
Model | Result | Probability |
---|---|---|
Absorption | ||
Blood-Brain Barrier | BBB+ | 0.9904 |
Human Intestinal Absorption | HIA+ | 0.9925 |
Caco-2 Permeability | Caco2+ | 0.7850 |
P-glycoprotein Substrate | Non-substrate | 0.7433 |
P-glycoprotein Inhibitor | Non-inhibitor | 0.9183 |
Non-inhibitor | 0.9548 | |
Renal Organic Cation Transporter | Non-inhibitor | 0.9024 |
Distribution | ||
Subcellular localization | Lysosome | 0.3543 |
Metabolism | ||
CYP450 2C9 Substrate | Non-substrate | 0.7927 |
CYP450 2D6 Substrate | Non-substrate | 0.8369 |
CYP450 3A4 Substrate | Non-substrate | 0.6634 |
CYP450 1A2 Inhibitor | Non-inhibitor | 0.5479 |
CYP450 2C9 Inhibitor | Non-inhibitor | 0.9049 |
CYP450 2D6 Inhibitor | Non-inhibitor | 0.9400 |
CYP450 2C19 Inhibitor | Non-inhibitor | 0.9164 |
CYP450 3A4 Inhibitor | Non-inhibitor | 0.9902 |
CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8987 |
Excretion | ||
Toxicity | ||
Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9542 |
Non-inhibitor | 0.8902 | |
AMES Toxicity | Non AMES toxic | 0.9599 |
Carcinogens | Carcinogens | 0.5210 |
Fish Toxicity | High FHMT | 0.7256 |
Tetrahymena Pyriformis Toxicity | High TPT | 0.5746 |
Honey Bee Toxicity | High HBT | 0.8015 |
Biodegradation | Ready biodegradable | 0.7272 |
Acute Oral Toxicity | III | 0.8068 |
Carcinogenicity (Three-class) | Non-required | 0.7712 |
From admetSAR
ADMET Predicted Profile --- Regression
Model | Value | Unit |
---|---|---|
Absorption | ||
Aqueous solubility | -1.3647 | LogS |
Caco-2 Permeability | 1.7102 | LogPapp, cm/s |
Distribution | ||
Metabolism | ||
Excretion | ||
Toxicity | ||
Rat Acute Toxicity | 2.0034 | LD50, mol/kg |
Fish Toxicity | 1.7349 | pLC50, mg/L |
Tetrahymena Pyriformis Toxicity | -0.8288 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
Kingdom | Organic compounds |
---|---|
Superclass | Lipids and lipid-like molecules |
Class | Fatty Acyls |
Subclass | Fatty acyl thioesters |
Intermediate Tree Nodes | Not available |
Direct Parent | Fatty acyl thioesters |
Alternative Parents | |
Molecular Framework | Aliphatic acyclic compounds |
Substituents | Fatty acyl thioester - Carbothioic s-ester - Thiocarboxylic acid ester - Sulfenyl compound - Thiocarboxylic acid or derivatives - 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 acyl thioesters. These are thioester derivatives of a fatty acid with the general formula RC(=O)SR', where R is the fatty acyl chain. |
From ClassyFire