FURFURYL THIOACETATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | FURFURYL THIOACETATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 13678-68-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61660 |
| IUPAC Name | S-(furan-2-ylmethyl) ethanethioate |
| InChI | InChI=1S/C7H8O2S/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3 |
| InChI Key | LQOUTUIIYXYBQW-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)SCC1=CC=CO1 |
| Molecular Formula | C7H8O2S |
| Wikipedia | furfuryl thioacetate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 156.199 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 125.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 | 156.025 |
| Exact Mass | 156.025 |
| XLogP3 | None |
| XLogP3-AA | 1.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9896 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6717 |
| P-glycoprotein Substrate | Non-substrate | 0.7397 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8733 |
| Non-inhibitor | 0.9416 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7963 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6413 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7077 |
| CYP450 2D6 Substrate | Non-substrate | 0.8701 |
| CYP450 3A4 Substrate | Non-substrate | 0.7184 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5501 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7230 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8896 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5382 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9485 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5717 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9319 |
| Non-inhibitor | 0.9524 | |
| AMES Toxicity | Non AMES toxic | 0.8178 |
| Carcinogens | Non-carcinogens | 0.7005 |
| Fish Toxicity | High FHMT | 0.5517 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9361 |
| Honey Bee Toxicity | High HBT | 0.7728 |
| Biodegradation | Ready biodegradable | 0.7384 |
| Acute Oral Toxicity | III | 0.7605 |
| Carcinogenicity (Three-class) | Non-required | 0.4725 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3823 | LogS |
| Caco-2 Permeability | 1.6277 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2752 | LD50, mol/kg |
| Fish Toxicity | 1.4452 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2161 | 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