2-ETHOXYTHIAZOLE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2-ETHOXYTHIAZOLE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 15679-19-3 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61809 |
| IUPAC Name | 2-ethoxy-1,3-thiazole |
| InChI | InChI=1S/C5H7NOS/c1-2-7-5-6-3-4-8-5/h3-4H,2H2,1H3 |
| InChI Key | NDUWJHRKDYXRAD-UHFFFAOYSA-N |
| Canonical SMILES | CCOC1=NC=CS1 |
| Molecular Formula | C5H7NOS |
| Wikipedia | 2-ethoxythiazole |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 129.177 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Complexity | 69.4 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B i I 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 g Q A A A A A A A D l w g a u g R I I F A i k A B A n R A A A 8 K B R C j h I Q A w Y I A A A A A A A A A A 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 A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 50.4 |
| Monoisotopic Mass | 129.025 |
| Exact Mass | 129.025 |
| 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+ | 0.9919 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.5000 |
| P-glycoprotein Substrate | Non-substrate | 0.8225 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9313 |
| Non-inhibitor | 0.9924 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8560 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6822 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7985 |
| CYP450 2D6 Substrate | Non-substrate | 0.7845 |
| CYP450 3A4 Substrate | Non-substrate | 0.6446 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8787 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6748 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8629 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5374 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9632 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5480 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9674 |
| Non-inhibitor | 0.9413 | |
| AMES Toxicity | Non AMES toxic | 0.6569 |
| Carcinogens | Non-carcinogens | 0.8862 |
| Fish Toxicity | High FHMT | 0.7607 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8257 |
| Honey Bee Toxicity | High HBT | 0.7939 |
| Biodegradation | Not ready biodegradable | 0.7320 |
| Acute Oral Toxicity | III | 0.7720 |
| Carcinogenicity (Three-class) | Warning | 0.5225 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1499 | LogS |
| Caco-2 Permeability | 1.4166 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2754 | LD50, mol/kg |
| Fish Toxicity | 2.1916 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0481 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Ethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Alkyl aryl ethers |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Alkyl aryl ether - Heteroaromatic compound - Thiazole - Azole - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group. |
From ClassyFire