2,3-Diethyl-5-methylpyrazine
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 2,3-Diethyl-5-methylpyrazine |
| CAS number | 18138-04-0 |
| COE number | 11303 |
| JECFA number | 777 |
| Flavouring type | substances |
| FL No. | 14.056 |
| 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 | 28905 |
| IUPAC Name | 2,3-diethyl-5-methylpyrazine |
| InChI | InChI=1S/C9H14N2/c1-4-8-9(5-2)11-7(3)6-10-8/h6H,4-5H2,1-3H3 |
| InChI Key | PSINWXIDJYEXLO-UHFFFAOYSA-N |
| Canonical SMILES | CCC1=NC=C(N=C1CC)C |
| Molecular Formula | C9H14N2 |
| Wikipedia | 2,3-diethyl-5-methylpyrazine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 150.225 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 114.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B z 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 A W A A 4 c A g A Y E J A g Q A U A A A g A A D I S A M 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 | 150.116 |
| Exact Mass | 150.116 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9830 |
| Human Intestinal Absorption | HIA+ | 0.9758 |
| Caco-2 Permeability | Caco2+ | 0.6650 |
| P-glycoprotein Substrate | Non-substrate | 0.5300 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7172 |
| Non-inhibitor | 0.9955 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8223 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6103 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8678 |
| CYP450 2D6 Substrate | Non-substrate | 0.7466 |
| CYP450 3A4 Substrate | Non-substrate | 0.7103 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7538 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8824 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8234 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7790 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8560 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7106 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9440 |
| Non-inhibitor | 0.8262 | |
| AMES Toxicity | Non AMES toxic | 0.8906 |
| Carcinogens | Non-carcinogens | 0.8463 |
| Fish Toxicity | Low FHMT | 0.6511 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8995 |
| Honey Bee Toxicity | Low HBT | 0.6780 |
| Biodegradation | Not ready biodegradable | 0.9925 |
| Acute Oral Toxicity | III | 0.5396 |
| Carcinogenicity (Three-class) | Non-required | 0.5853 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4988 | LogS |
| Caco-2 Permeability | 1.5976 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4326 | LD50, mol/kg |
| Fish Toxicity | 1.9839 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5381 | 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