3-[(2-METHYL-3-FURYL)THIO]-4-HEPTANONE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 1,3-DIETHYLACETONYL 2-METHYL-3-FURYL SULFIDE |
| Chemical Names: | 3-((2-METHYL-3-FURYL)THIO)HEPTAN-4-ONE |
| CAS number: | 61295-41-8 |
| COE number: | 11922 |
| JECFA number: | 1085 |
| FEMA number: | 3570 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2008 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 69 |
| Specs Code: | S |
| Report: | RS 952-JECFA 69/147 |
| Tox Monograph: | FAS 60-JECFA 69/627 |
| Specification: | FAO JECFA Monographs 5/135 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 43598 |
| IUPAC Name | 3-(2-methylfuran-3-yl)sulfanylheptan-4-one |
| InChI | InChI=1S/C12H18O2S/c1-4-6-10(13)11(5-2)15-12-7-8-14-9(12)3/h7-8,11H,4-6H2,1-3H3 |
| InChI Key | GFRRQSASJZMMJC-UHFFFAOYSA-N |
| Canonical SMILES | CCCC(=O)C(CC)SC1=C(OC=C1)C |
| Molecular Formula | C12H18O2S |
| Wikipedia | 3-((2-methyl-3-furyl)thio)-4-heptanone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 226.334 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Complexity | 206.0 |
| 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 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 Y A A B E i I A K h S g A A C C A A k K B A I i B s G C M g M J j K k N B q C G S C k w B E o q Y e I g 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 | 226.103 |
| Exact Mass | 226.103 |
| XLogP3 | None |
| XLogP3-AA | 3.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9863 |
| Human Intestinal Absorption | HIA+ | 0.9966 |
| Caco-2 Permeability | Caco2+ | 0.6357 |
| P-glycoprotein Substrate | Non-substrate | 0.7101 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6005 |
| Inhibitor | 0.9137 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8537 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4393 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7859 |
| CYP450 2D6 Substrate | Non-substrate | 0.8036 |
| CYP450 3A4 Substrate | Non-substrate | 0.5886 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6075 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5866 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8771 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5536 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7629 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6355 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8680 |
| Non-inhibitor | 0.6810 | |
| AMES Toxicity | Non AMES toxic | 0.8567 |
| Carcinogens | Non-carcinogens | 0.6883 |
| Fish Toxicity | High FHMT | 0.8534 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9904 |
| Honey Bee Toxicity | High HBT | 0.6914 |
| Biodegradation | Not ready biodegradable | 0.7535 |
| Acute Oral Toxicity | III | 0.6704 |
| Carcinogenicity (Three-class) | Non-required | 0.5533 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.3260 | LogS |
| Caco-2 Permeability | 1.5977 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2647 | LD50, mol/kg |
| Fish Toxicity | 0.9697 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7415 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Thioethers |
| Subclass | Aryl thioethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Aryl thioethers |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aryl thioether - Alkylarylthioether - Heteroaromatic compound - Furan - Ketone - Oxacycle - Organoheterocyclic compound - Sulfenyl compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. |
From ClassyFire