Methoxypyrazine
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Methoxypyrazine |
| CAS number | 3149-28-8 |
| COE number | 11347 |
| JECFA number | 787 |
| Flavouring type | substances |
| FL No. | 14.054 |
| 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 | 18467 |
| IUPAC Name | 2-methoxypyrazine |
| InChI | InChI=1S/C5H6N2O/c1-8-5-4-6-2-3-7-5/h2-4H,1H3 |
| InChI Key | WKSXRWSOSLGSTN-UHFFFAOYSA-N |
| Canonical SMILES | COC1=NC=CN=C1 |
| Molecular Formula | C5H6N2O |
| Wikipedia | 2-methoxypyrazine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 110.116 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Complexity | 67.4 |
| CACTVS Substructure Key Fingerprint | A A A D c Y 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 A A D B g g Y u h B I I F A C g A B A n R A Q A i C Q R U i A I Q A A b M A A G Q E A A A A A R A A A A A A C 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 | 110.048 |
| Exact Mass | 110.048 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.9873 |
| Human Intestinal Absorption | HIA+ | 0.9814 |
| Caco-2 Permeability | Caco2+ | 0.6189 |
| P-glycoprotein Substrate | Non-substrate | 0.6930 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9638 |
| Non-inhibitor | 0.9961 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8796 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7409 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8053 |
| CYP450 2D6 Substrate | Non-substrate | 0.7458 |
| CYP450 3A4 Substrate | Non-substrate | 0.6296 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5327 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9816 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9781 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8855 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9559 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9186 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9771 |
| Non-inhibitor | 0.9683 | |
| AMES Toxicity | Non AMES toxic | 0.8603 |
| Carcinogens | Non-carcinogens | 0.9647 |
| Fish Toxicity | Low FHMT | 0.9391 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8519 |
| Honey Bee Toxicity | Low HBT | 0.5365 |
| Biodegradation | Not ready biodegradable | 0.9230 |
| Acute Oral Toxicity | III | 0.7746 |
| Carcinogenicity (Three-class) | Non-required | 0.6240 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.1176 | LogS |
| Caco-2 Permeability | 1.4339 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0192 | LD50, mol/kg |
| Fish Toxicity | 3.0314 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3608 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Diazines |
| Subclass | Pyrazines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Methoxypyrazines |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Methoxypyrazine - Alkyl aryl ether - Heteroaromatic compound - Azacycle - 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 methoxypyrazines. These are pyrazines containing a methoxyl group attached to the pyrazine ring. |
From ClassyFire