3-[(2-Furfuryl)dithio]-2-methyl-furan
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 3-[(2-Furfuryl)dithio]-2-methyl-furan |
| CAS number | 109537-55-5 |
| JECFA number | 1524 |
| Flavouring type | substances |
| FL No. | 13.178 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 526616 |
| IUPAC Name | 3-(furan-2-ylmethyldisulfanyl)-2-methylfuran |
| InChI | InChI=1S/C10H10O2S2/c1-8-10(4-6-11-8)14-13-7-9-3-2-5-12-9/h2-6H,7H2,1H3 |
| InChI Key | FVCZDGBJCOHRKY-UHFFFAOYSA-N |
| Canonical SMILES | CC1=C(C=CO1)SSCC2=CC=CO2 |
| Molecular Formula | C10H10O2S2 |
| Wikipedia | furfuryl 2-methyl-3-furyl disulfide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 226.308 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Complexity | 178.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w M A B g A A A A A A A A A A A A A A A A A S J A A A A A A A A A A A A A A A A B 4 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 C I A K h S g A A G C A A k I A A I i B s G C M g M J j K E N R q C G S C k w B E I 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 | 76.9 |
| Monoisotopic Mass | 226.012 |
| Exact Mass | 226.012 |
| XLogP3 | None |
| XLogP3-AA | 2.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.9934 |
| Human Intestinal Absorption | HIA+ | 0.9950 |
| Caco-2 Permeability | Caco2+ | 0.5503 |
| P-glycoprotein Substrate | Non-substrate | 0.8055 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7186 |
| Non-inhibitor | 0.9500 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7917 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6842 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7823 |
| CYP450 2D6 Substrate | Non-substrate | 0.8392 |
| CYP450 3A4 Substrate | Non-substrate | 0.7003 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5662 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5184 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8373 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6594 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7706 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8203 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8685 |
| Non-inhibitor | 0.9453 | |
| AMES Toxicity | Non AMES toxic | 0.7302 |
| Carcinogens | Non-carcinogens | 0.6845 |
| Fish Toxicity | Low FHMT | 0.7790 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6460 |
| Honey Bee Toxicity | High HBT | 0.7240 |
| Biodegradation | Not ready biodegradable | 0.6858 |
| Acute Oral Toxicity | III | 0.5358 |
| Carcinogenicity (Three-class) | Non-required | 0.4237 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.4941 | LogS |
| Caco-2 Permeability | 1.4638 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5565 | LD50, mol/kg |
| Fish Toxicity | 1.4462 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0470 | 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 - Organic disulfide - Oxacycle - Sulfenyl compound - 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