2,4,6-TRIMETHYLPYRIDINE
Relevant Data
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2,4,6-TRIMETHYLPYRIDINE |
| CAS Reg.No.(or other ID) | 108-75-8 |
| Regnum |
177.1520 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7953 |
| IUPAC Name | 2,4,6-trimethylpyridine |
| InChI | InChI=1S/C8H11N/c1-6-4-7(2)9-8(3)5-6/h4-5H,1-3H3 |
| InChI Key | BWZVCCNYKMEVEX-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC(=NC(=C1)C)C |
| Molecular Formula | C8H11N |
| Wikipedia | 2,4,6-trimethylpyridine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 121.183 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 80.6 |
| CACTVS Substructure Key Fingerprint | A A A D c c B y 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 i B H g A y g J I I E A C g A y R i R A C C g C A h A i A A m C A w Z J g I I G L A k Z G E I A h g g A D I y A c Q g A 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 | 12.9 |
| Monoisotopic Mass | 121.089 |
| Exact Mass | 121.089 |
| 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+ | 0.9836 |
| Human Intestinal Absorption | HIA+ | 0.9908 |
| Caco-2 Permeability | Caco2+ | 0.8696 |
| P-glycoprotein Substrate | Non-substrate | 0.8028 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9741 |
| Non-inhibitor | 0.9962 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8587 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4830 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8221 |
| CYP450 2D6 Substrate | Non-substrate | 0.7859 |
| CYP450 3A4 Substrate | Non-substrate | 0.7093 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5283 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8367 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6679 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6080 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8973 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9071 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9640 |
| Non-inhibitor | 0.9381 | |
| AMES Toxicity | Non AMES toxic | 0.8790 |
| Carcinogens | Non-carcinogens | 0.8580 |
| Fish Toxicity | Low FHMT | 0.7987 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5843 |
| Honey Bee Toxicity | High HBT | 0.5700 |
| Biodegradation | Not ready biodegradable | 0.7630 |
| Acute Oral Toxicity | II | 0.7707 |
| Carcinogenicity (Three-class) | Non-required | 0.4948 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.2960 | LogS |
| Caco-2 Permeability | 1.9856 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4496 | LD50, mol/kg |
| Fish Toxicity | 2.1409 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0161 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyridines and derivatives |
| Subclass | Methylpyridines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Methylpyridines |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Methylpyridine - 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 methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group. |
From ClassyFire