(CYCLOHEXYLMETHYL)PYRAZINE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 2-PYRAZINYLCYCLOHEXYLMETHANE, (PYRAZINYLMETHYL) CYCLOHEXANE |
| Chemical Names: | (CYCLOHEXYLMETHYL)PYRAZINE |
| CAS number: | 28217-92-7 |
| JECFA number: | 783 |
| FEMA number: | 3631 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2001 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 909-JECFA 57/51 |
| Tox Monograph: | FAS 48-JECFA 57/135 |
| Specification: | COMPENDIUM ADDENDUM 9/FNP 52 Add.9/130 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 16204532 |
| IUPAC Name | 2-(cyclohexylmethyl)pyrazine |
| InChI | InChI=1S/C11H16N2/c1-2-4-10(5-3-1)8-11-9-12-6-7-13-11/h6-7,9-10H,1-5,8H2 |
| InChI Key | DGJZDAIWCSVZBI-UHFFFAOYSA-N |
| Canonical SMILES | C1CCC(CC1)CC2=NC=CN=C2 |
| Molecular Formula | C11H16N2 |
| Wikipedia | cyclohexylmethyl pyrazine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 176.263 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 141.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B z 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 8 Q A A A A A A A A A A B g A A A H A A A A A A A D Q j B F g Q s g B I I E A C g A R R n R A A A g C Q x E i A I U A A 4 c A g A Y E J A k Q C U A A A A g A D A Q A E Q g I A O 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 | 176.131 |
| Exact Mass | 176.131 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9712 |
| Human Intestinal Absorption | HIA+ | 0.9475 |
| Caco-2 Permeability | Caco2+ | 0.6045 |
| P-glycoprotein Substrate | Non-substrate | 0.5863 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7853 |
| Non-inhibitor | 0.9682 | |
| Renal Organic Cation Transporter | Inhibitor | 0.5112 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6555 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8537 |
| CYP450 2D6 Substrate | Non-substrate | 0.6873 |
| CYP450 3A4 Substrate | Non-substrate | 0.8132 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8477 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8774 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.5499 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9311 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8331 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6127 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8072 |
| Non-inhibitor | 0.7779 | |
| AMES Toxicity | Non AMES toxic | 0.5870 |
| Carcinogens | Non-carcinogens | 0.9522 |
| Fish Toxicity | High FHMT | 0.7435 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9674 |
| Honey Bee Toxicity | Low HBT | 0.7060 |
| Biodegradation | Not ready biodegradable | 0.9908 |
| Acute Oral Toxicity | III | 0.6448 |
| Carcinogenicity (Three-class) | Non-required | 0.7146 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5719 | LogS |
| Caco-2 Permeability | 1.2823 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3590 | LD50, mol/kg |
| Fish Toxicity | 1.9911 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8994 | 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