(3,5 OR 6)-(METHYLTHIO)-2-METHYLPYRAZINE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 2-METHYL-3,5- OR 6-METHYLTHIOPYRAZINE, METHYLPYRAZINYL METHYL SULFIDES (MIXTURE) |
| Chemical Names: | MIXTURE OF 2-METHYL-3-(METHYLTHIO)PYRAZINE AND 2-METHYL-5-(METHYLTHIO)PYRAZINE AND 2-METHYL-6-(METHYLTHIO)PYRAZINE |
| CAS number: | 2884-13-1; 67952-65-2 |
| COE number: | 2290 |
| JECFA number: | 797 |
| FEMA number: | 3208 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2001 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 909-JECFA 57/51 |
| Tox Monograph: | FAS 48-JECFA 57/135 |
| Specification: | COMPENDIUM ADDENDUM 9/FNP 52 Add.9/132 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 520398 |
| IUPAC Name | 2-methyl-6-methylsulfanylpyrazine |
| InChI | InChI=1S/C6H8N2S/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3 |
| InChI Key | UWZQTYQYHJLIRS-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CN=CC(=N1)SC |
| Molecular Formula | C6H8N2S |
| Wikipedia | 2-methyl-6-(methylthio)pyrazine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 140.204 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Complexity | 87.1 |
| CACTVS Substructure Key Fingerprint | A A A D c c B j A A B A A A A A A A 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 B g A A A H A Q A A A A A C A j B V g S u g R I I E A i g A R R n R A A A 0 C R R G j A A U A w 4 c A A A Q E B A A Q A U A A A A A A D 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 A A A A A = = |
| Topological Polar Surface Area | 51.1 |
| Monoisotopic Mass | 140.041 |
| Exact Mass | 140.041 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9616 |
| Human Intestinal Absorption | HIA+ | 0.7096 |
| Caco-2 Permeability | Caco2+ | 0.6273 |
| P-glycoprotein Substrate | Non-substrate | 0.7547 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9181 |
| Non-inhibitor | 0.9956 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8352 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5650 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8641 |
| CYP450 2D6 Substrate | Non-substrate | 0.8319 |
| CYP450 3A4 Substrate | Non-substrate | 0.7787 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7409 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8156 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9291 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5119 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9495 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7063 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9919 |
| Non-inhibitor | 0.9342 | |
| AMES Toxicity | Non AMES toxic | 0.8931 |
| Carcinogens | Non-carcinogens | 0.9274 |
| Fish Toxicity | Low FHMT | 0.5707 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5000 |
| Honey Bee Toxicity | High HBT | 0.5822 |
| Biodegradation | Not ready biodegradable | 0.9922 |
| Acute Oral Toxicity | III | 0.8047 |
| Carcinogenicity (Three-class) | Non-required | 0.6081 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.2395 | LogS |
| Caco-2 Permeability | 1.8863 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9541 | LD50, mol/kg |
| Fish Toxicity | 2.5025 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5974 | 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 - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - 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