ETHYL 3-(FURFURYLTHIO) PROPIONATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ETHYL 3-(FURFURYLTHIO) PROPIONATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 94278-27-0 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 556940 |
| IUPAC Name | ethyl 3-(furan-2-ylmethylsulfanyl)propanoate |
| InChI | InChI=1S/C10H14O3S/c1-2-12-10(11)5-7-14-8-9-4-3-6-13-9/h3-4,6H,2,5,7-8H2,1H3 |
| InChI Key | ZKCVVCLCYIXCOD-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(=O)CCSCC1=CC=CO1 |
| Molecular Formula | C10H14O3S |
| Wikipedia | ethyl 3-(furfurylthio)propionate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 214.279 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 7 |
| Complexity | 173.0 |
| 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 | 214.066 |
| Exact Mass | 214.066 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.9744 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6016 |
| P-glycoprotein Substrate | Non-substrate | 0.5563 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6631 |
| Non-inhibitor | 0.7689 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7445 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6086 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8415 |
| CYP450 2D6 Substrate | Non-substrate | 0.8506 |
| CYP450 3A4 Substrate | Non-substrate | 0.6648 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5622 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5918 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8668 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5705 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9091 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5198 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7267 |
| Non-inhibitor | 0.7701 | |
| AMES Toxicity | Non AMES toxic | 0.8557 |
| Carcinogens | Non-carcinogens | 0.7814 |
| Fish Toxicity | High FHMT | 0.7284 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8656 |
| Honey Bee Toxicity | High HBT | 0.6980 |
| Biodegradation | Ready biodegradable | 0.6693 |
| Acute Oral Toxicity | III | 0.8265 |
| Carcinogenicity (Three-class) | Non-required | 0.5451 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2812 | LogS |
| Caco-2 Permeability | 1.0930 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0992 | LD50, mol/kg |
| Fish Toxicity | 1.9361 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0643 | 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 - Heteroaromatic compound - Carboxylic acid ester - Oxacycle - Dialkylthioether - Sulfenyl compound - Thioether - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Carbonyl group - Organosulfur compound - Organooxygen compound - Organic oxide - Organic oxygen compound - 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