2-ETHYL(OR METHYL)-(3,5 AND 6)-METHOXYPYRAZINE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 2-ETHYL(OR METHYL)-(3,5 AND 6)-METHOXYPYRAZINE |
| FEMA Number | 3280 |
| CAS Reg.No.(or other ID) | 68039-50-9 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 106443 |
| IUPAC Name | 2-ethyl-5-methoxypyrazine |
| InChI | InChI=1S/C7H10N2O/c1-3-6-4-9-7(10-2)5-8-6/h4-5H,3H2,1-2H3 |
| InChI Key | WPGWHDYIRYZAHO-UHFFFAOYSA-N |
| Canonical SMILES | CCC1=CN=C(C=N1)OC |
| Molecular Formula | C7H10N2O |
| Wikipedia | 2-ethyl-5-methoxypyrazine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 138.17 |
| 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 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 s A A A A A A A A A A A B g A A A H g A A A A A A C A j B l g Y u h B I I F A C g A R R n R A Q A i C Q x U i A A U A A 7 c A g G Y E B A g Q A V A A A A A A D Q 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 | 35.0 |
| Monoisotopic Mass | 138.079 |
| Exact Mass | 138.079 |
| XLogP3 | None |
| XLogP3-AA | 0.9 |
| 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+ | 0.9821 |
| Human Intestinal Absorption | HIA+ | 0.9852 |
| Caco-2 Permeability | Caco2+ | 0.6121 |
| P-glycoprotein Substrate | Non-substrate | 0.5957 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9498 |
| Non-inhibitor | 0.9966 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8509 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7356 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8462 |
| CYP450 2D6 Substrate | Non-substrate | 0.7000 |
| CYP450 3A4 Substrate | Non-substrate | 0.5714 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5899 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9704 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9613 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8192 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9549 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8168 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9714 |
| Non-inhibitor | 0.9538 | |
| AMES Toxicity | Non AMES toxic | 0.8368 |
| Carcinogens | Non-carcinogens | 0.9322 |
| Fish Toxicity | Low FHMT | 0.9330 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7072 |
| Honey Bee Toxicity | Low HBT | 0.5285 |
| Biodegradation | Not ready biodegradable | 0.9751 |
| Acute Oral Toxicity | III | 0.7982 |
| Carcinogenicity (Three-class) | Non-required | 0.6596 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.9808 | LogS |
| Caco-2 Permeability | 1.2857 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2408 | LD50, mol/kg |
| Fish Toxicity | 2.5578 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1385 | pIGC50, ug/L |
From admetSAR