4-((FURANMETHYL)THIO)-2-PENTANONE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 4-((FURANMETHYL)THIO)-2-PENTANONE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 180031-78-1 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 3025939 |
| IUPAC Name | 4-(furan-2-ylmethylsulfanyl)pentan-2-one |
| InChI | InChI=1S/C10H14O2S/c1-8(11)6-9(2)13-7-10-4-3-5-12-10/h3-5,9H,6-7H2,1-2H3 |
| InChI Key | IUNKNKANRUMCNL-UHFFFAOYSA-N |
| Canonical SMILES | CC(CC(=O)C)SCC1=CC=CO1 |
| Molecular Formula | C10H14O2S |
| Wikipedia | 4-furfurylthio-2-pentanone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 198.28 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Complexity | 170.0 |
| 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 | 198.071 |
| Exact Mass | 198.071 |
| XLogP3 | None |
| XLogP3-AA | 1.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9914 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6853 |
| P-glycoprotein Substrate | Non-substrate | 0.6670 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8454 |
| Non-inhibitor | 0.8811 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8324 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5970 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7577 |
| CYP450 2D6 Substrate | Non-substrate | 0.8329 |
| CYP450 3A4 Substrate | Non-substrate | 0.6611 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5845 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7180 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8459 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5500 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8749 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6624 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9387 |
| Non-inhibitor | 0.8985 | |
| AMES Toxicity | Non AMES toxic | 0.8646 |
| Carcinogens | Non-carcinogens | 0.6567 |
| Fish Toxicity | High FHMT | 0.8351 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9879 |
| Honey Bee Toxicity | High HBT | 0.7594 |
| Biodegradation | Ready biodegradable | 0.6178 |
| Acute Oral Toxicity | III | 0.7403 |
| Carcinogenicity (Three-class) | Non-required | 0.5513 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9213 | LogS |
| Caco-2 Permeability | 1.6875 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1408 | LD50, mol/kg |
| Fish Toxicity | 1.2498 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3137 | 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 - Ketone - Oxacycle - Dialkylthioether - Sulfenyl compound - Thioether - 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