FURFURYL ISOPROPYL SULFIDE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | FURFURYL ISOPROPYL SULFIDE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 1883-78-9 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61282 |
| IUPAC Name | 2-(propan-2-ylsulfanylmethyl)furan |
| InChI | InChI=1S/C8H12OS/c1-7(2)10-6-8-4-3-5-9-8/h3-5,7H,6H2,1-2H3 |
| InChI Key | WCHRNAKORAINOJ-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)SCC1=CC=CO1 |
| Molecular Formula | C8H12OS |
| Wikipedia | furfuryl isopropyl sulfide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 156.243 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 93.3 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w I 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 | 38.4 |
| Monoisotopic Mass | 156.061 |
| Exact Mass | 156.061 |
| 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+ | 0.9974 |
| Caco-2 Permeability | Caco2+ | 0.6509 |
| P-glycoprotein Substrate | Non-substrate | 0.7126 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8525 |
| Non-inhibitor | 0.9614 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8024 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5569 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7467 |
| CYP450 2D6 Substrate | Non-substrate | 0.8198 |
| CYP450 3A4 Substrate | Non-substrate | 0.6455 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5598 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7374 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8191 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5239 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9547 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5590 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9355 |
| Non-inhibitor | 0.9160 | |
| AMES Toxicity | Non AMES toxic | 0.8476 |
| Carcinogens | Non-carcinogens | 0.6425 |
| Fish Toxicity | High FHMT | 0.7321 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8980 |
| Honey Bee Toxicity | High HBT | 0.8110 |
| Biodegradation | Not ready biodegradable | 0.6189 |
| Acute Oral Toxicity | III | 0.6107 |
| Carcinogenicity (Three-class) | Non-required | 0.4331 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9876 | LogS |
| Caco-2 Permeability | 1.4785 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1857 | LD50, mol/kg |
| Fish Toxicity | 1.6058 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0897 | 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 - Oxacycle - Dialkylthioether - Sulfenyl compound - Thioether - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - 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