2-METHYL-3,5 OR 6-ETHOXYPYRAZINE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 2-METHYL-3,5 OR 6-ETHOXYPYRAZINE |
| FEMA Number | 3569 |
| CAS Reg.No.(or other ID) | 67845-34-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 105758 |
| IUPAC Name | 2-ethoxy-5-methylpyrazine |
| InChI | InChI=1S/C7H10N2O/c1-3-10-7-5-8-6(2)4-9-7/h4-5H,3H2,1-2H3 |
| InChI Key | MGDMTRSONRZXOH-UHFFFAOYSA-N |
| Canonical SMILES | CCOC1=NC=C(N=C1)C |
| Molecular Formula | C7H10N2O |
| Wikipedia | 2-methyl-5-ethoxypyrazine |
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 h l g Y u h B I I F A C g A R R n R A Q A i C Q R U i A A U A A 7 c A A G Q E B A A Q A f C A C A A A D 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 A = = |
| Topological Polar Surface Area | 35.0 |
| Monoisotopic Mass | 138.079 |
| Exact Mass | 138.079 |
| 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+ | 0.9853 |
| Human Intestinal Absorption | HIA+ | 0.9916 |
| Caco-2 Permeability | Caco2+ | 0.6153 |
| P-glycoprotein Substrate | Non-substrate | 0.6511 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9421 |
| Non-inhibitor | 0.9960 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8852 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7852 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8565 |
| CYP450 2D6 Substrate | Non-substrate | 0.7190 |
| CYP450 3A4 Substrate | Non-substrate | 0.6162 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7526 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9503 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9618 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7596 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9138 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8219 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9818 |
| Non-inhibitor | 0.9521 | |
| AMES Toxicity | Non AMES toxic | 0.7848 |
| Carcinogens | Non-carcinogens | 0.9139 |
| Fish Toxicity | Low FHMT | 0.9244 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5773 |
| Honey Bee Toxicity | Low HBT | 0.5317 |
| Biodegradation | Not ready biodegradable | 0.9609 |
| Acute Oral Toxicity | III | 0.8716 |
| Carcinogenicity (Three-class) | Non-required | 0.6104 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5889 | LogS |
| Caco-2 Permeability | 1.4326 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2004 | LD50, mol/kg |
| Fish Toxicity | 2.5101 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0168 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Ethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Alkyl aryl ethers |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Alkyl aryl ether - Pyrazine - Heteroaromatic compound - Azacycle - Organoheterocyclic 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 alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group. |
From ClassyFire