2-METHYL-3-FURYL METHYLTHIOMETHYL DISULFIDE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 2-METHYL-3-FURYL METHYLTHIOMETHYL DISULFIDE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 333384-99-9 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 71587703 |
| IUPAC Name | 2-methyl-3-(methylsulfanylmethyldisulfanyl)furan |
| InChI | InChI=1S/C7H10OS3/c1-6-7(3-4-8-6)11-10-5-9-2/h3-4H,5H2,1-2H3 |
| InChI Key | WQZZYRQOADSWHJ-UHFFFAOYSA-N |
| Canonical SMILES | CC1=C(C=CO1)SSCSC |
| Molecular Formula | C7H10OS3 |
| Wikipedia | 2-methyl-3-(methylsulfanylmethyldisulfanyl)furan |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 206.336 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Complexity | 110.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g I A B g 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 g 0 A K y B Y A A B E i I A K h S g A A G C Q A k I A A I i B s G C M g M J j K E N B 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 | 89.0 |
| Monoisotopic Mass | 205.989 |
| Exact Mass | 205.989 |
| XLogP3 | None |
| XLogP3-AA | 2.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9936 |
| Human Intestinal Absorption | HIA+ | 0.9944 |
| Caco-2 Permeability | Caco2+ | 0.5603 |
| P-glycoprotein Substrate | Non-substrate | 0.7110 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7547 |
| Non-inhibitor | 0.7374 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7587 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4496 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8288 |
| CYP450 2D6 Substrate | Non-substrate | 0.7976 |
| CYP450 3A4 Substrate | Non-substrate | 0.6328 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5907 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6094 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7814 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5555 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6735 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7169 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8453 |
| Non-inhibitor | 0.9007 | |
| AMES Toxicity | Non AMES toxic | 0.7106 |
| Carcinogens | Non-carcinogens | 0.6542 |
| Fish Toxicity | Low FHMT | 0.5582 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5881 |
| Honey Bee Toxicity | High HBT | 0.7386 |
| Biodegradation | Ready biodegradable | 0.5176 |
| Acute Oral Toxicity | III | 0.4454 |
| Carcinogenicity (Three-class) | Non-required | 0.4296 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.4211 | LogS |
| Caco-2 Permeability | 1.6922 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5511 | LD50, mol/kg |
| Fish Toxicity | 1.7416 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1029 | 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 - 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