5-ETHYL-2-METHYLPYRIDINE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 5-ETHYL-2-METHYLPYRIDINE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 104-90-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7728 |
| IUPAC Name | 5-ethyl-2-methylpyridine |
| InChI | InChI=1S/C8H11N/c1-3-8-5-4-7(2)9-6-8/h4-6H,3H2,1-2H3 |
| InChI Key | NTSLROIKFLNUIJ-UHFFFAOYSA-N |
| Canonical SMILES | CCC1=CN=C(C=C1)C |
| Molecular Formula | C8H11N |
| Wikipedia | 5-ethyl-2-methylpyridine |
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 | 1 |
| 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 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 O 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 |
| XLogP3 | None |
| XLogP3-AA | 2.0 |
| 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+ | 0.9835 |
| Human Intestinal Absorption | HIA+ | 0.9940 |
| Caco-2 Permeability | Caco2+ | 0.8689 |
| P-glycoprotein Substrate | Non-substrate | 0.7623 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9645 |
| Non-inhibitor | 0.9946 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8556 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4728 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8465 |
| CYP450 2D6 Substrate | Non-substrate | 0.7982 |
| CYP450 3A4 Substrate | Non-substrate | 0.7696 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6561 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8413 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6272 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6358 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9260 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8333 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9538 |
| Non-inhibitor | 0.9333 | |
| AMES Toxicity | Non AMES toxic | 0.9561 |
| Carcinogens | Non-carcinogens | 0.8108 |
| Fish Toxicity | Low FHMT | 0.6980 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9114 |
| Honey Bee Toxicity | High HBT | 0.5261 |
| Biodegradation | Not ready biodegradable | 0.6943 |
| Acute Oral Toxicity | III | 0.8426 |
| Carcinogenicity (Three-class) | Non-required | 0.5385 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.2838 | LogS |
| Caco-2 Permeability | 1.8391 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0371 | LD50, mol/kg |
| Fish Toxicity | 2.0340 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0223 | 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