2-METHYL-3-FURYL 2-METHYL-3-TETRAHYDROFURYL DISULFIDE
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 252736-40-6 |
| JECFA number: | 2092 |
| FEMA number: | 4545 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2012 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 974-JECFA 76 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 71587678 |
| IUPAC Name | 2-methyl-3-[(2-methyloxolan-3-yl)disulfanyl]furan |
| InChI | InChI=1S/C10H14O2S2/c1-7-9(3-5-11-7)13-14-10-4-6-12-8(10)2/h3,5,8,10H,4,6H2,1-2H3 |
| InChI Key | MTTMKSFOBKDZSO-UHFFFAOYSA-N |
| Canonical SMILES | CC1C(CCO1)SSC2=C(OC=C2)C |
| Molecular Formula | C10H14O2S2 |
| Wikipedia | 2-methyl-3-furyl 2-methyl-3-tetrahydrofuryl disulfide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 230.34 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Complexity | 189.0 |
| 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 g A A A G g Q A A A A A C B 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 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 | 73.0 |
| Monoisotopic Mass | 230.044 |
| Exact Mass | 230.044 |
| XLogP3 | None |
| XLogP3-AA | 2.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9899 |
| Human Intestinal Absorption | HIA+ | 0.9962 |
| Caco-2 Permeability | Caco2+ | 0.5695 |
| P-glycoprotein Substrate | Non-substrate | 0.7668 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8005 |
| Non-inhibitor | 0.9492 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7509 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5462 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8112 |
| CYP450 2D6 Substrate | Non-substrate | 0.8010 |
| CYP450 3A4 Substrate | Non-substrate | 0.5656 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5297 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6876 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8656 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5154 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7825 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5398 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9298 |
| Non-inhibitor | 0.8916 | |
| AMES Toxicity | Non AMES toxic | 0.7656 |
| Carcinogens | Non-carcinogens | 0.7501 |
| Fish Toxicity | Low FHMT | 0.7239 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5886 |
| Honey Bee Toxicity | High HBT | 0.6945 |
| Biodegradation | Ready biodegradable | 0.7084 |
| Acute Oral Toxicity | III | 0.5727 |
| Carcinogenicity (Three-class) | Non-required | 0.5127 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.6379 | LogS |
| Caco-2 Permeability | 1.6410 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5042 | LD50, mol/kg |
| Fish Toxicity | 1.7608 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1729 | pIGC50, ug/L |
From admetSAR