2-Methyl-3,5 and 6-(furfurylthio)pyrazine
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 2-Methyl-3,5 and 6-(furfurylthio)pyrazine |
| CAS number | 65530-53-2 |
| COE number | 2287 |
| JECFA number | 1082 |
| Flavouring type | substances |
| FL No. | 13.151 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | Mixture of isomers: 70% 2,3-; 29% 2,6;-trace 2,5- |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 101003 |
| IUPAC Name | 2-(furan-2-ylmethylsulfanyl)-3-methylpyrazine |
| InChI | InChI=1S/C10H10N2OS/c1-8-10(12-5-4-11-8)14-7-9-3-2-6-13-9/h2-6H,7H2,1H3 |
| InChI Key | PFRSWMCUERVSAT-UHFFFAOYSA-N |
| Canonical SMILES | CC1=NC=CN=C1SCC2=CC=CO2 |
| Molecular Formula | C10H10N2OS |
| Wikipedia | 2-methyl-3-(furfurylthio)pyrazine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 206.263 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Complexity | 180.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B z 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 s A A A A A A A A A A A B 4 A A A H g Q A A A A A C A z l 1 g a + h Z I I F E i o A b x 3 x A A C 2 C R 1 O j A I 2 B U + e M g M Z n L k N R q W G S C k w B H 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 | 64.2 |
| Monoisotopic Mass | 206.051 |
| Exact Mass | 206.051 |
| XLogP3 | None |
| XLogP3-AA | 1.6 |
| 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+ | 0.9906 |
| Human Intestinal Absorption | HIA+ | 0.8745 |
| Caco-2 Permeability | Caco2+ | 0.5406 |
| P-glycoprotein Substrate | Non-substrate | 0.7742 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7154 |
| Non-inhibitor | 0.9724 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7036 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6463 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8481 |
| CYP450 2D6 Substrate | Non-substrate | 0.8435 |
| CYP450 3A4 Substrate | Non-substrate | 0.6951 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8579 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7304 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8261 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.7220 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7594 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8053 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9405 |
| Non-inhibitor | 0.9066 | |
| AMES Toxicity | Non AMES toxic | 0.7699 |
| Carcinogens | Non-carcinogens | 0.8882 |
| Fish Toxicity | Low FHMT | 0.7463 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5344 |
| Honey Bee Toxicity | Low HBT | 0.5595 |
| Biodegradation | Not ready biodegradable | 0.9872 |
| Acute Oral Toxicity | III | 0.8112 |
| Carcinogenicity (Three-class) | Non-required | 0.5174 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2226 | LogS |
| Caco-2 Permeability | 1.5632 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2825 | LD50, mol/kg |
| Fish Toxicity | 1.7340 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6491 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Thioethers |
| Subclass | Aryl thioethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Aryl thioethers |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aryl thioether - Alkylarylthioether - Pyrazine - Furan - Heteroaromatic compound - Sulfenyl compound - Organoheterocyclic compound - Azacycle - Oxacycle - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. |
From ClassyFire