2-(4-METHYL-5-THIAZOLYL)ETHYL BUTANOATE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 2-(4-METHYL-5-THIAZOLYL)ETHYL BUTANOATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 94159-31-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 3023838 |
| IUPAC Name | 2-(4-methyl-1,3-thiazol-5-yl)ethyl butanoate |
| InChI | InChI=1S/C10H15NO2S/c1-3-4-10(12)13-6-5-9-8(2)11-7-14-9/h7H,3-6H2,1-2H3 |
| InChI Key | GDRZNYCKSKHESZ-UHFFFAOYSA-N |
| Canonical SMILES | CCCC(=O)OCCC1=C(N=CS1)C |
| Molecular Formula | C10H15NO2S |
| Wikipedia | 2-(4-methyl-5-thiazolyl)ethyl butanoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 213.295 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 6 |
| Complexity | 187.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B y M 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 C A i h 1 g a G i R I I F A i s A Q T x T A A A 8 K B x C D g A W B U 4 Q A g A I B J g g A A G A A A k Q A F I S A K 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 = = |
| Topological Polar Surface Area | 67.4 |
| Monoisotopic Mass | 213.082 |
| Exact Mass | 213.082 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.9887 |
| Human Intestinal Absorption | HIA+ | 0.9907 |
| Caco-2 Permeability | Caco2+ | 0.5584 |
| P-glycoprotein Substrate | Non-substrate | 0.6967 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8186 |
| Non-inhibitor | 0.9498 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8109 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6831 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8507 |
| CYP450 2D6 Substrate | Non-substrate | 0.8387 |
| CYP450 3A4 Substrate | Non-substrate | 0.6053 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7221 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5949 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8773 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6932 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9083 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5116 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9841 |
| Non-inhibitor | 0.8707 | |
| AMES Toxicity | Non AMES toxic | 0.8555 |
| Carcinogens | Non-carcinogens | 0.8966 |
| Fish Toxicity | High FHMT | 0.9701 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9941 |
| Honey Bee Toxicity | Low HBT | 0.5052 |
| Biodegradation | Ready biodegradable | 0.7295 |
| Acute Oral Toxicity | III | 0.4781 |
| Carcinogenicity (Three-class) | Non-required | 0.6039 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.9729 | LogS |
| Caco-2 Permeability | 1.3639 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5235 | LD50, mol/kg |
| Fish Toxicity | 0.8929 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8782 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Thiazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 4,5-disubstituted thiazoles |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 4,5-disubstituted 1,3-thiazole - Fatty acid ester - Fatty acyl - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 4 and 5 only. |
From ClassyFire