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) | 65504-94-1 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 103404 |
| IUPAC Name | 2-(ethoxymethyl)pyrazine |
| InChI | InChI=1S/C7H10N2O/c1-2-10-6-7-5-8-3-4-9-7/h3-5H,2,6H2,1H3 |
| InChI Key | HAKYWHMNHHQQJR-UHFFFAOYSA-N |
| Canonical SMILES | CCOCC1=NC=CN=C1 |
| Molecular Formula | C7H10N2O |
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 | 3 |
| Complexity | 87.7 |
| 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 g B I I F A C g A R R n R A Q A g C Q R E i A I U A A 4 e A A C R E B A I Q g X A A A C A A D Q 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 A A = = |
| Topological Polar Surface Area | 35.0 |
| Monoisotopic Mass | 138.079 |
| Exact Mass | 138.079 |
| XLogP3 | None |
| XLogP3-AA | -0.2 |
| 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+ | 0.9618 |
| Human Intestinal Absorption | HIA+ | 0.9958 |
| Caco-2 Permeability | Caco2+ | 0.6192 |
| P-glycoprotein Substrate | Substrate | 0.6070 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8816 |
| Non-inhibitor | 0.9957 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6831 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5899 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8298 |
| CYP450 2D6 Substrate | Non-substrate | 0.7711 |
| CYP450 3A4 Substrate | Non-substrate | 0.7802 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7286 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8825 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9238 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8784 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9603 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8964 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8612 |
| Non-inhibitor | 0.9267 | |
| AMES Toxicity | Non AMES toxic | 0.8532 |
| Carcinogens | Non-carcinogens | 0.8768 |
| Fish Toxicity | Low FHMT | 0.6134 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7540 |
| Honey Bee Toxicity | Low HBT | 0.6545 |
| Biodegradation | Not ready biodegradable | 0.9565 |
| Acute Oral Toxicity | III | 0.7718 |
| Carcinogenicity (Three-class) | Non-required | 0.6224 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8267 | LogS |
| Caco-2 Permeability | 1.4576 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0378 | LD50, mol/kg |
| Fish Toxicity | 2.6906 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1492 | 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 - Ether - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - 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