PYRAZINYL METHYL SULFIDE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | PYRAZINYL METHYL SULFIDE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 21948-70-9 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 519907 |
| IUPAC Name | 2-methylsulfanylpyrazine |
| InChI | InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3 |
| InChI Key | KBPBOWBQRUXMFV-UHFFFAOYSA-N |
| Canonical SMILES | CSC1=NC=CN=C1 |
| Molecular Formula | C5H6N2S |
| Wikipedia | (methylthio)pyrazine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 126.177 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Complexity | 67.4 |
| CACTVS Substructure Key Fingerprint | A A A D c Y 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 A A D B Q g S u g R I I E A i g A B A n R A A A 0 C R R G j A I Q A w Y M A A A Q E A A A A A Q A A A A A A C 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 | 126.025 |
| Exact Mass | 126.025 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.9633 |
| Human Intestinal Absorption | HIA+ | 0.7636 |
| Caco-2 Permeability | Caco2+ | 0.6249 |
| P-glycoprotein Substrate | Non-substrate | 0.7543 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9241 |
| Non-inhibitor | 0.9953 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8221 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5292 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8379 |
| CYP450 2D6 Substrate | Non-substrate | 0.8501 |
| CYP450 3A4 Substrate | Non-substrate | 0.8079 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7400 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7954 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9484 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6292 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9671 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6800 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9891 |
| Non-inhibitor | 0.9485 | |
| AMES Toxicity | Non AMES toxic | 0.9169 |
| Carcinogens | Non-carcinogens | 0.9382 |
| Fish Toxicity | Low FHMT | 0.5637 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5228 |
| Honey Bee Toxicity | High HBT | 0.5534 |
| Biodegradation | Not ready biodegradable | 0.9903 |
| Acute Oral Toxicity | III | 0.7957 |
| Carcinogenicity (Three-class) | Non-required | 0.6198 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8504 | LogS |
| Caco-2 Permeability | 1.8733 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8154 | LD50, mol/kg |
| Fish Toxicity | 2.7247 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5710 | 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