FURFURYL THIOPROPIONATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | FURFURYL THIOPROPIONATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 59020-85-8 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62143 |
| IUPAC Name | S-(furan-2-ylmethyl) propanethioate |
| InChI | InChI=1S/C8H10O2S/c1-2-8(9)11-6-7-4-3-5-10-7/h3-5H,2,6H2,1H3 |
| InChI Key | JNVPDFNCAUOOIT-UHFFFAOYSA-N |
| Canonical SMILES | CCC(=O)SCC1=CC=CO1 |
| Molecular Formula | C8H10O2S |
| Wikipedia | furfuryl thiopropionate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 170.226 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 136.0 |
| 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 B I A A B E i I A K h S g 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 | 55.5 |
| Monoisotopic Mass | 170.04 |
| Exact Mass | 170.04 |
| XLogP3 | None |
| XLogP3-AA | 1.7 |
| 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+ | 0.9900 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6470 |
| P-glycoprotein Substrate | Non-substrate | 0.7046 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8014 |
| Non-inhibitor | 0.9049 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8473 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5993 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7689 |
| CYP450 2D6 Substrate | Non-substrate | 0.8741 |
| CYP450 3A4 Substrate | Non-substrate | 0.7082 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5795 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5729 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8843 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6226 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9097 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6085 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9100 |
| Non-inhibitor | 0.8637 | |
| AMES Toxicity | Non AMES toxic | 0.8550 |
| Carcinogens | Non-carcinogens | 0.6226 |
| Fish Toxicity | Low FHMT | 0.5686 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9522 |
| Honey Bee Toxicity | High HBT | 0.7481 |
| Biodegradation | Ready biodegradable | 0.7083 |
| Acute Oral Toxicity | III | 0.8096 |
| Carcinogenicity (Three-class) | Non-required | 0.4240 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6373 | LogS |
| Caco-2 Permeability | 1.5304 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1973 | LD50, mol/kg |
| Fish Toxicity | 2.1302 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0087 | 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 | Heteroaromatic compound - Furan - Carbothioic s-ester - Thiocarboxylic acid ester - Oxacycle - Sulfenyl compound - Thiocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - 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