ISOPROPENYLPYRAZINE
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 38713-41-6 |
| JECFA number: | 2125 |
| FEMA number: | 3296 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2012 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 974-JECFA 76 |
| Tox Monograph: | FAS 67 JECFA 76 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62897 |
| IUPAC Name | 2-prop-1-en-2-ylpyrazine |
| InChI | InChI=1S/C7H8N2/c1-6(2)7-5-8-3-4-9-7/h3-5H,1H2,2H3 |
| InChI Key | JMKUTMOIKCXELD-UHFFFAOYSA-N |
| Canonical SMILES | CC(=C)C1=NC=CN=C1 |
| Molecular Formula | C7H8N2 |
| Wikipedia | isopropenyl pyrazine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 120.155 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 110.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 D A j B F g Q u g B I I E A C g A x R n R A C C g C Q x E i A I 0 A A 4 c B g I Y E B A g Q A U A A A A A A D A 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 | 25.8 |
| Monoisotopic Mass | 120.069 |
| Exact Mass | 120.069 |
| XLogP3 | None |
| XLogP3-AA | 1.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9366 |
| Human Intestinal Absorption | HIA+ | 0.9690 |
| Caco-2 Permeability | Caco2+ | 0.6454 |
| P-glycoprotein Substrate | Non-substrate | 0.5845 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7634 |
| Non-inhibitor | 0.9949 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8055 |
| Distribution | ||
| Subcellular localization | Nucleus | 0.3856 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8833 |
| CYP450 2D6 Substrate | Non-substrate | 0.8826 |
| CYP450 3A4 Substrate | Non-substrate | 0.7644 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6348 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7529 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8091 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8342 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7402 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6727 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9343 |
| Non-inhibitor | 0.9608 | |
| AMES Toxicity | Non AMES toxic | 0.8806 |
| Carcinogens | Non-carcinogens | 0.8987 |
| Fish Toxicity | High FHMT | 0.6169 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5993 |
| Honey Bee Toxicity | High HBT | 0.5229 |
| Biodegradation | Not ready biodegradable | 0.9652 |
| Acute Oral Toxicity | III | 0.8095 |
| Carcinogenicity (Three-class) | Non-required | 0.6097 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.5227 | LogS |
| Caco-2 Permeability | 1.6527 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1890 | LD50, mol/kg |
| Fish Toxicity | 1.9005 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1451 | 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