3-(Methylthio)propyl butyrate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 3-(Methylthio)propyl butyrate |
| CAS number | 16630-60-7 |
| Flavouring type | substances |
| FL No. | 12.277 |
| 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 | 85520 |
| IUPAC Name | 3-methylsulfanylpropyl butanoate |
| InChI | InChI=1S/C8H16O2S/c1-3-5-8(9)10-6-4-7-11-2/h3-7H2,1-2H3 |
| InChI Key | HSCZLQOPSGMKTK-UHFFFAOYSA-N |
| Canonical SMILES | CCCC(=O)OCCCSC |
| Molecular Formula | C8H16O2S |
| Wikipedia | methionyl butyrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 176.274 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 7 |
| Complexity | 104.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 A A A A C A C k w A K C C A A A B A 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 C A 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 | 51.6 |
| Monoisotopic Mass | 176.087 |
| Exact Mass | 176.087 |
| XLogP3 | None |
| XLogP3-AA | 2.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9844 |
| Human Intestinal Absorption | HIA+ | 0.9952 |
| Caco-2 Permeability | Caco2+ | 0.7139 |
| P-glycoprotein Substrate | Non-substrate | 0.6164 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8674 |
| Non-inhibitor | 0.9090 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8313 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5052 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8793 |
| CYP450 2D6 Substrate | Non-substrate | 0.8501 |
| CYP450 3A4 Substrate | Non-substrate | 0.6391 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8022 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9360 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9282 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9261 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9730 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9343 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8716 |
| Non-inhibitor | 0.8025 | |
| AMES Toxicity | Non AMES toxic | 0.9039 |
| Carcinogens | Non-carcinogens | 0.5162 |
| Fish Toxicity | High FHMT | 0.8611 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5595 |
| Honey Bee Toxicity | High HBT | 0.7433 |
| Biodegradation | Ready biodegradable | 0.6307 |
| Acute Oral Toxicity | III | 0.7365 |
| Carcinogenicity (Three-class) | Non-required | 0.6831 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1903 | LogS |
| Caco-2 Permeability | 1.3231 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0114 | LD50, mol/kg |
| Fish Toxicity | 1.2609 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5622 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acid esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acid ester - Carboxylic acid ester - Dialkylthioether - Sulfenyl compound - Thioether - Monocarboxylic 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 acid esters. These are carboxylic ester derivatives of a fatty acid. |
From ClassyFire