METHYL 3-(FURFURYLTHIO)PROPIONATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| CAS number: | 94278-26-9 |
| JECFA number: | 2094 |
| FEMA number: | 4538 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2012 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 974-JECFA 76 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 15225386 |
| IUPAC Name | methyl 3-(furan-2-ylmethylsulfanyl)propanoate |
| InChI | InChI=1S/C9H12O3S/c1-11-9(10)4-6-13-7-8-3-2-5-12-8/h2-3,5H,4,6-7H2,1H3 |
| InChI Key | MXXNUXUTQGTBGJ-UHFFFAOYSA-N |
| Canonical SMILES | COC(=O)CCSCC1=CC=CO1 |
| Molecular Formula | C9H12O3S |
| Wikipedia | methyl 3-(furfurylthio)propionate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 200.252 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 6 |
| Complexity | 161.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w M A B A A A A A A A A A A A A A A A A A A S A A A A A A A A A A A A A A A A A B g A A A G g Q A A A A A C A S k 0 A K y D I A A B E i I A K j S i A A C C A A k I B A I i A E G C M g M J j K k N R q C G S C k w B E o q Y a I 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 | 64.7 |
| Monoisotopic Mass | 200.051 |
| Exact Mass | 200.051 |
| XLogP3 | None |
| XLogP3-AA | 1.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9817 |
| Human Intestinal Absorption | HIA+ | 0.9949 |
| Caco-2 Permeability | Caco2+ | 0.6267 |
| P-glycoprotein Substrate | Substrate | 0.5071 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7926 |
| Non-inhibitor | 0.8714 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6833 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6495 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7952 |
| CYP450 2D6 Substrate | Non-substrate | 0.8209 |
| CYP450 3A4 Substrate | Non-substrate | 0.6212 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6277 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7849 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8956 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6327 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9461 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7669 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7768 |
| Non-inhibitor | 0.8510 | |
| AMES Toxicity | Non AMES toxic | 0.8081 |
| Carcinogens | Non-carcinogens | 0.8471 |
| Fish Toxicity | High FHMT | 0.6229 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7578 |
| Honey Bee Toxicity | High HBT | 0.6942 |
| Biodegradation | Not ready biodegradable | 0.5760 |
| Acute Oral Toxicity | III | 0.7247 |
| Carcinogenicity (Three-class) | Non-required | 0.5437 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8373 | LogS |
| Caco-2 Permeability | 1.1516 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2757 | LD50, mol/kg |
| Fish Toxicity | 1.7994 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0109 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Heteroaromatic compounds |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Heteroaromatic compounds |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Furan - Methyl ester - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Thioether - Sulfenyl compound - Dialkylthioether - Oxacycle - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. |
From ClassyFire