3-ETHYL-2-METHYLPYRAZINE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 3-ETHYL-2-METHYLPYRAZINE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 15707-23-0 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 27457 |
| IUPAC Name | 2-ethyl-3-methylpyrazine |
| InChI | InChI=1S/C7H10N2/c1-3-7-6(2)8-4-5-9-7/h4-5H,3H2,1-2H3 |
| InChI Key | LNIMMWYNSBZESE-UHFFFAOYSA-N |
| Canonical SMILES | CCC1=NC=CN=C1C |
| Molecular Formula | C7H10N2 |
| Wikipedia | 2-ethyl-3-methylpyrazine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 122.171 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 83.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B j 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 s A A A A A A A A A A A B g A A A H A A A A A A A C A j B F g Q u g B I I E A C g A R R n R A A A g C Q x E i A I W A A 4 c A g A Y E J A g A A U A A A g A A D I S 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 A = = |
| Topological Polar Surface Area | 25.8 |
| Monoisotopic Mass | 122.084 |
| Exact Mass | 122.084 |
| 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+ | 0.9744 |
| Human Intestinal Absorption | HIA+ | 0.9850 |
| Caco-2 Permeability | Caco2+ | 0.7345 |
| P-glycoprotein Substrate | Non-substrate | 0.5224 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8324 |
| Non-inhibitor | 1.0000 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7795 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5453 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8551 |
| CYP450 2D6 Substrate | Non-substrate | 0.7448 |
| CYP450 3A4 Substrate | Non-substrate | 0.7624 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7397 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9316 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8677 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8445 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8900 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8191 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9677 |
| Non-inhibitor | 0.9393 | |
| AMES Toxicity | Non AMES toxic | 0.9155 |
| Carcinogens | Non-carcinogens | 0.8800 |
| Fish Toxicity | Low FHMT | 0.5201 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7846 |
| Honey Bee Toxicity | Low HBT | 0.6880 |
| Biodegradation | Not ready biodegradable | 0.9704 |
| Acute Oral Toxicity | III | 0.8075 |
| Carcinogenicity (Three-class) | Non-required | 0.6808 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8636 | LogS |
| Caco-2 Permeability | 1.7183 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3405 | LD50, mol/kg |
| Fish Toxicity | 2.0432 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4718 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Diazines |
| Subclass | Pyrazines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyrazines |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Pyrazine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrazines. These are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. |
From ClassyFire