PYRAZINE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | PYRAZINE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 290-37-9 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 9261 |
| IUPAC Name | pyrazine |
| InChI | InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H |
| InChI Key | KYQCOXFCLRTKLS-UHFFFAOYSA-N |
| Canonical SMILES | C1=CN=CC=N1 |
| Molecular Formula | C4H4N2 |
| Wikipedia | pyrazine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 80.09 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 26.5 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B j 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 A A D B A g Q s g B I I E A C g A B A n R A A A g C Q R E i A I Q A A Y M A A A Q E A A A A A Q A A A A A A C 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 A = = |
| Topological Polar Surface Area | 25.8 |
| Monoisotopic Mass | 80.037 |
| Exact Mass | 80.037 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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+ | 0.9773 |
| Human Intestinal Absorption | HIA+ | 0.9523 |
| Caco-2 Permeability | Caco2+ | 0.7819 |
| P-glycoprotein Substrate | Non-substrate | 0.7461 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9799 |
| Non-inhibitor | 1.0000 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8341 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6651 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8922 |
| CYP450 2D6 Substrate | Non-substrate | 0.8882 |
| CYP450 3A4 Substrate | Non-substrate | 0.8628 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5094 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9532 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9358 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9750 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7952 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7877 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9420 |
| Non-inhibitor | 0.9600 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.9067 |
| Fish Toxicity | Low FHMT | 0.8199 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6092 |
| Honey Bee Toxicity | Low HBT | 0.5494 |
| Biodegradation | Not ready biodegradable | 0.8359 |
| Acute Oral Toxicity | II | 0.4825 |
| Carcinogenicity (Three-class) | Non-required | 0.5067 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.6283 | LogS |
| Caco-2 Permeability | 1.8110 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3129 | LD50, mol/kg |
| Fish Toxicity | 2.5783 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1771 | 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