5-METHYLQUINOXALINE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 5-METHYL-1,4-BENZODIAZINE |
| Chemical Names: | 5-METHYLQUINOXALINE |
| CAS number: | 13708-12-8 |
| COE number: | 2271 |
| JECFA number: | 798 |
| FEMA number: | 3203 |
| 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.9/132 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61670 |
| IUPAC Name | 5-methylquinoxaline |
| InChI | InChI=1S/C9H8N2/c1-7-3-2-4-8-9(7)11-6-5-10-8/h2-6H,1H3 |
| InChI Key | CQLOYHZZZCWHSG-UHFFFAOYSA-N |
| Canonical SMILES | CC1=C2C(=CC=C1)N=CC=N2 |
| Molecular Formula | C9H8N2 |
| Wikipedia | 5-methylquinoxaline |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 144.177 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 136.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 C x 8 A A A H A A A A A A A D A j B H g Q + w L I I E A C g A z R n R A C C g C Q x E i A I 2 C A 4 d J g I Y O L A k Z G U I A h g g A D I y A c Q g A A O A A A A Q A A C A C A A A A C A A A Q A Q A A A A A A A A A = = |
| Topological Polar Surface Area | 25.8 |
| Monoisotopic Mass | 144.069 |
| Exact Mass | 144.069 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9789 |
| Human Intestinal Absorption | HIA+ | 0.9931 |
| Caco-2 Permeability | Caco2- | 0.5795 |
| P-glycoprotein Substrate | Non-substrate | 0.5694 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8316 |
| Non-inhibitor | 0.9780 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7909 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6016 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8191 |
| CYP450 2D6 Substrate | Non-substrate | 0.8483 |
| CYP450 3A4 Substrate | Non-substrate | 0.7608 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9041 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9579 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9430 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8927 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7508 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6676 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9635 |
| Non-inhibitor | 0.8636 | |
| AMES Toxicity | AMES toxic | 0.8273 |
| Carcinogens | Non-carcinogens | 0.9441 |
| Fish Toxicity | High FHMT | 0.5290 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8849 |
| Honey Bee Toxicity | Low HBT | 0.5639 |
| Biodegradation | Not ready biodegradable | 0.9897 |
| Acute Oral Toxicity | III | 0.8218 |
| Carcinogenicity (Three-class) | Non-required | 0.7394 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2093 | LogS |
| Caco-2 Permeability | 1.4436 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8670 | LD50, mol/kg |
| Fish Toxicity | 2.4504 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7774 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Diazanaphthalenes |
| Subclass | Benzodiazines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Quinoxalines |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Quinoxaline - Benzenoid - Pyrazine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as quinoxalines. These are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring. |
From ClassyFire