2-ETHYL-4-METHYLTHIAZOLE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2-ETHYL-4-METHYLTHIAZOLE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 15679-12-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 27440 |
| IUPAC Name | 2-ethyl-4-methyl-1,3-thiazole |
| InChI | InChI=1S/C6H9NS/c1-3-6-7-5(2)4-8-6/h4H,3H2,1-2H3 |
| InChI Key | VGRVKVGGUPOCMT-UHFFFAOYSA-N |
| Canonical SMILES | CCC1=NC(=CS1)C |
| Molecular Formula | C6H9NS |
| Wikipedia | 2-ethyl-4-methyl thiazole |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 127.205 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 74.9 |
| CACTVS Substructure Key Fingerprint | A A A D c c B i A A B A A A A A A A A A A A A A A A A A A W A A A A A A A A A A A A A A A A A B g A A A H A Q A A A A A C A i F V g C i g R I I E A i k A Q R i R A A A 8 K B B C j g A A B Q w I A A A A A A g A Q A E A A A A A A C g 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 A A A A A A A A = = |
| Topological Polar Surface Area | 41.1 |
| Monoisotopic Mass | 127.046 |
| Exact Mass | 127.046 |
| XLogP3 | None |
| XLogP3-AA | 2.2 |
| 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+ | 0.9883 |
| Human Intestinal Absorption | HIA+ | 0.9849 |
| Caco-2 Permeability | Caco2+ | 0.5404 |
| P-glycoprotein Substrate | Non-substrate | 0.7711 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8920 |
| Non-inhibitor | 0.9877 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8212 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4686 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8348 |
| CYP450 2D6 Substrate | Non-substrate | 0.8528 |
| CYP450 3A4 Substrate | Non-substrate | 0.7088 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7912 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6186 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6710 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.7241 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9742 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6012 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9863 |
| Non-inhibitor | 0.9184 | |
| AMES Toxicity | Non AMES toxic | 0.5350 |
| Carcinogens | Non-carcinogens | 0.8099 |
| Fish Toxicity | High FHMT | 0.6265 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9278 |
| Honey Bee Toxicity | High HBT | 0.6307 |
| Biodegradation | Not ready biodegradable | 0.7382 |
| Acute Oral Toxicity | III | 0.7435 |
| Carcinogenicity (Three-class) | Non-required | 0.4561 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5915 | LogS |
| Caco-2 Permeability | 1.2891 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3574 | LD50, mol/kg |
| Fish Toxicity | 1.8534 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4236 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Thiazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 2,4-disubstituted thiazoles |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 2,4-disubstituted 1,3-thiazole - 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 2,4-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at the positions 2 and 3. |
From ClassyFire