4-((2-METHYL-3-FURYL)THIO)-5-NONANONE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 4-((2-METHYL-3-FURYL)THIO)-5-NONANONE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 61295-50-9 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62182 |
| IUPAC Name | 4-(2-methylfuran-3-yl)sulfanylnonan-5-one |
| InChI | InChI=1S/C14H22O2S/c1-4-6-8-12(15)14(7-5-2)17-13-9-10-16-11(13)3/h9-10,14H,4-8H2,1-3H3 |
| InChI Key | PEYZZTQOVLTVHN-UHFFFAOYSA-N |
| Canonical SMILES | CCCCC(=O)C(CCC)SC1=C(OC=C1)C |
| Molecular Formula | C14H22O2S |
| Wikipedia | 4-((2-methyl-3-furyl)thio)-5-nonanone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 254.388 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 8 |
| Complexity | 230.0 |
| 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 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 = = |
| Topological Polar Surface Area | 55.5 |
| Monoisotopic Mass | 254.134 |
| Exact Mass | 254.134 |
| XLogP3 | None |
| XLogP3-AA | 4.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| 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+ | 0.9826 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6357 |
| P-glycoprotein Substrate | Non-substrate | 0.6507 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6449 |
| Inhibitor | 0.8524 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8405 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4177 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7615 |
| CYP450 2D6 Substrate | Non-substrate | 0.7980 |
| CYP450 3A4 Substrate | Non-substrate | 0.6090 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6557 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5780 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8832 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5423 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7479 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5838 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8877 |
| Non-inhibitor | 0.7665 | |
| AMES Toxicity | Non AMES toxic | 0.8696 |
| Carcinogens | Non-carcinogens | 0.7024 |
| Fish Toxicity | High FHMT | 0.9594 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9972 |
| Honey Bee Toxicity | High HBT | 0.7087 |
| Biodegradation | Not ready biodegradable | 0.7733 |
| Acute Oral Toxicity | III | 0.6907 |
| Carcinogenicity (Three-class) | Non-required | 0.5940 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.6335 | LogS |
| Caco-2 Permeability | 1.6873 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2145 | LD50, mol/kg |
| Fish Toxicity | 0.8063 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0194 | 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