2,4-DIMETHYLPYRIDINE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| CAS number: | 108-47-4 |
| JECFA number: | 2151 |
| FEMA number: | 4389 |
| 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 (temporary pending receipt of additional toxicological data) |
| 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 | 7936 |
| IUPAC Name | 2,4-dimethylpyridine |
| InChI | InChI=1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3 |
| InChI Key | JYYNAJVZFGKDEQ-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC(=NC=C1)C |
| Molecular Formula | C7H9N |
| Wikipedia | 2,4-lutidine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 107.156 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 70.8 |
| CACTVS Substructure Key Fingerprint | A A A D c c B i 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 H g Q + g J I I E A C g A z R n R A C C g C A x A i A I 2 C A 4 Z J g I I G L A k Z G E I A h g g A D I y A c Q A 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 | 107.073 |
| Exact Mass | 107.073 |
| XLogP3 | None |
| XLogP3-AA | 1.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.9846 |
| Human Intestinal Absorption | HIA+ | 0.9916 |
| Caco-2 Permeability | Caco2+ | 0.8842 |
| P-glycoprotein Substrate | Non-substrate | 0.7989 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9818 |
| Non-inhibitor | 1.0000 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8413 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4776 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8315 |
| CYP450 2D6 Substrate | Non-substrate | 0.8253 |
| CYP450 3A4 Substrate | Non-substrate | 0.7487 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5815 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8373 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6862 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5728 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9363 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9316 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9668 |
| Non-inhibitor | 0.9471 | |
| AMES Toxicity | Non AMES toxic | 0.9054 |
| Carcinogens | Non-carcinogens | 0.8762 |
| Fish Toxicity | Low FHMT | 0.8021 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5516 |
| Honey Bee Toxicity | High HBT | 0.5172 |
| Biodegradation | Not ready biodegradable | 0.6110 |
| Acute Oral Toxicity | II | 0.5109 |
| Carcinogenicity (Three-class) | Non-required | 0.5601 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.4423 | LogS |
| Caco-2 Permeability | 1.9003 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3654 | LD50, mol/kg |
| Fish Toxicity | 2.3378 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3471 | 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