2-Methyl-3-methylthiopyrazine
Relevant Data
Food Additives Approved in the United States:
General Information
| Chemical name | 2-Methyl-3-methylthiopyrazine |
| CAS number | 2882-20-4 |
| Flavouring type | substances |
| FL No. | 14.128 |
| 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 | 76152 |
| IUPAC Name | 2-methyl-3-methylsulfanylpyrazine |
| InChI | InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3 |
| InChI Key | PPPFFGVGWFKTHX-UHFFFAOYSA-N |
| Canonical SMILES | CC1=NC=CN=C1SC |
| Molecular Formula | C6H8N2S |
| Wikipedia | 2-methyl-3-(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 I U B Q 4 c A A A Q E B g A A 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+ | 0.9686 |
| Human Intestinal Absorption | HIA+ | 0.6916 |
| Caco-2 Permeability | Caco2+ | 0.6637 |
| P-glycoprotein Substrate | Non-substrate | 0.7506 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8528 |
| Non-inhibitor | 0.9959 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8342 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6344 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8546 |
| CYP450 2D6 Substrate | Non-substrate | 0.8301 |
| CYP450 3A4 Substrate | Non-substrate | 0.7576 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7878 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7675 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9047 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6693 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9619 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5182 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9921 |
| Non-inhibitor | 0.9159 | |
| AMES Toxicity | Non AMES toxic | 0.8895 |
| Carcinogens | Non-carcinogens | 0.9352 |
| Fish Toxicity | High FHMT | 0.5134 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6542 |
| Honey Bee Toxicity | Low HBT | 0.5000 |
| Biodegradation | Not ready biodegradable | 0.9925 |
| Acute Oral Toxicity | III | 0.8546 |
| Carcinogenicity (Three-class) | Non-required | 0.6150 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5058 | LogS |
| Caco-2 Permeability | 2.0011 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8835 | LD50, mol/kg |
| Fish Toxicity | 2.2095 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5803 | 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