2-ETHYL-3-METHYLTHIOPYRAZINE
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 72987-62-3 |
| JECFA number: | 2132 |
| FEMA number: | 4631 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2012 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 974-JECFA 76 |
| Tox Monograph: | FAS 67 JECFA 76 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 175366 |
| IUPAC Name | 2-ethyl-3-methylsulfanylpyrazine |
| InChI | InChI=1S/C7H10N2S/c1-3-6-7(10-2)9-5-4-8-6/h4-5H,3H2,1-2H3 |
| InChI Key | XYHPPOMSLGJAAM-UHFFFAOYSA-N |
| Canonical SMILES | CCC1=NC=CN=C1SC |
| Molecular Formula | C7H10N2S |
| Wikipedia | 2-ethyl-3-methylthiopyrazine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 154.231 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Complexity | 97.6 |
| 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 x G j A I U B Q 4 c A g A Y E B g g A A U A A A A A A D A Q 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 | 154.056 |
| Exact Mass | 154.056 |
| 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+ | 0.9716 |
| Human Intestinal Absorption | HIA+ | 0.7264 |
| Caco-2 Permeability | Caco2+ | 0.6278 |
| P-glycoprotein Substrate | Non-substrate | 0.6600 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7630 |
| Non-inhibitor | 0.9940 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7648 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4958 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8701 |
| CYP450 2D6 Substrate | Non-substrate | 0.7796 |
| CYP450 3A4 Substrate | Non-substrate | 0.7239 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8065 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8017 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8719 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5776 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9860 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5000 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9873 |
| Non-inhibitor | 0.8685 | |
| AMES Toxicity | Non AMES toxic | 0.8531 |
| Carcinogens | Non-carcinogens | 0.8973 |
| Fish Toxicity | Low FHMT | 0.5505 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6123 |
| Honey Bee Toxicity | Low HBT | 0.5472 |
| Biodegradation | Not ready biodegradable | 0.9930 |
| Acute Oral Toxicity | III | 0.8355 |
| Carcinogenicity (Three-class) | Non-required | 0.6379 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9225 | LogS |
| Caco-2 Permeability | 1.8170 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1655 | LD50, mol/kg |
| Fish Toxicity | 2.0805 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5465 | 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