Methyl 5-methylfurfuryl disulfide
General Information
| Chemical name | Methyl 5-methylfurfuryl disulfide |
| CAS number | 78818-78-7 |
| Flavouring type | substances |
| FL No. | 13.144 |
| 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 | 45108274 |
| IUPAC Name | 2-methyl-5-[(methyldisulfanyl)methyl]furan |
| InChI | InChI=1S/C7H10OS2/c1-6-3-4-7(8-6)5-10-9-2/h3-4H,5H2,1-2H3 |
| InChI Key | NVRIWCPYIZINPN-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC=C(O1)CSSC |
| Molecular Formula | C7H10OS2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 174.276 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 97.6 |
| 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 E 0 A C y B I A A B E C I A K B S A A A C C A A k I A A I i A E G C M g M J j K E N R q C G S C k w B E I q Y e 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 | 63.7 |
| Monoisotopic Mass | 174.017 |
| Exact Mass | 174.017 |
| XLogP3 | None |
| XLogP3-AA | 1.9 |
| 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+ | 0.9939 |
| Human Intestinal Absorption | HIA+ | 0.9934 |
| Caco-2 Permeability | Caco2+ | 0.6171 |
| P-glycoprotein Substrate | Non-substrate | 0.7138 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8507 |
| Non-inhibitor | 0.9740 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7509 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4727 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8445 |
| CYP450 2D6 Substrate | Non-substrate | 0.8213 |
| CYP450 3A4 Substrate | Non-substrate | 0.6205 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5630 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7810 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8392 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6189 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8827 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6332 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8036 |
| Non-inhibitor | 0.9048 | |
| AMES Toxicity | Non AMES toxic | 0.7986 |
| Carcinogens | Non-carcinogens | 0.6178 |
| Fish Toxicity | Low FHMT | 0.7347 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8300 |
| Honey Bee Toxicity | High HBT | 0.7679 |
| Biodegradation | Not ready biodegradable | 0.7218 |
| Acute Oral Toxicity | II | 0.5071 |
| Carcinogenicity (Three-class) | Non-required | 0.4816 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0802 | LogS |
| Caco-2 Permeability | 1.3800 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5699 | LD50, mol/kg |
| Fish Toxicity | 1.7052 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1983 | 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 - Dialkyldisulfide - 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