cis- and trans-5-ETHYL-4-METHYL-2-(2-METHYLPROPYL)THIAZOLINE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 5-ETHYL-2,5-DIHYDRO-4-METHYL-2-(2-METHYLPROPYL)-THIAZOLE |
| CAS number: | 83418-53-5 |
| JECFA number: | 1761 |
| FEMA number: | 4319 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2007 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 947-JECFA68/ |
| Tox Monograph: | FAS 59-JECFA68/ |
| Specification: | FAO JECFA Monographs 4-JECFA 68/ . N |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 56843050 |
| IUPAC Name | 5-ethyl-4-methyl-2-(2-methylpropyl)-2,5-dihydro-1,3-thiazole |
| InChI | InChI=1S/C10H19NS/c1-5-9-8(4)11-10(12-9)6-7(2)3/h7,9-10H,5-6H2,1-4H3 |
| InChI Key | KQXISUWXTVZWDG-UHFFFAOYSA-N |
| Canonical SMILES | CCC1C(=NC(S1)CC(C)C)C |
| Molecular Formula | C10H19NS |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 185.329 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 175.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B y A A B A A A A A A A A A A A A A A A A A A Q A A A A A A A A A A A A A A A A A A A A A A H A Q A A A A A D Q j F Q A S C A A I A A A g g A Q A g B A A A A A B A A B A A A A A w A A A A A A I g g A A A A A A A A A A g 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 = = |
| Topological Polar Surface Area | 37.7 |
| Monoisotopic Mass | 185.124 |
| Exact Mass | 185.124 |
| XLogP3 | None |
| XLogP3-AA | 3.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9582 |
| Human Intestinal Absorption | HIA+ | 0.9656 |
| Caco-2 Permeability | Caco2+ | 0.5082 |
| P-glycoprotein Substrate | Non-substrate | 0.6934 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5290 |
| Non-inhibitor | 0.8311 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7097 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5768 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8241 |
| CYP450 2D6 Substrate | Non-substrate | 0.7520 |
| CYP450 3A4 Substrate | Non-substrate | 0.5943 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5314 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6912 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7578 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5954 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9756 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6314 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9884 |
| Non-inhibitor | 0.9222 | |
| AMES Toxicity | Non AMES toxic | 0.6137 |
| Carcinogens | Non-carcinogens | 0.7582 |
| Fish Toxicity | High FHMT | 0.9495 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9844 |
| Honey Bee Toxicity | High HBT | 0.6380 |
| Biodegradation | Not ready biodegradable | 0.9797 |
| Acute Oral Toxicity | III | 0.5094 |
| Carcinogenicity (Three-class) | Non-required | 0.5679 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.2981 | LogS |
| Caco-2 Permeability | 1.0769 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5226 | LD50, mol/kg |
| Fish Toxicity | 1.1046 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0719 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azolines |
| Subclass | Thiazolines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Thiazolines |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Meta-thiazoline - Ketimine - Azacycle - Dialkylthioether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Thioether - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Imine - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as thiazolines. These are heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms. |
From ClassyFire