2-(2-BUTYL)-4,5-DIMETHYL-3-THIAZOLINE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2-(2-BUTYL)-4,5-DIMETHYL-3-THIAZOLINE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 65894-82-8 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5362564 |
| IUPAC Name | 2-butan-2-yl-4,5-dimethyl-2,5-dihydro-1,3-thiazole |
| InChI | InChI=1S/C9H17NS/c1-5-6(2)9-10-7(3)8(4)11-9/h6,8-9H,5H2,1-4H3 |
| InChI Key | FLBOQJFNAYJWIA-UHFFFAOYSA-N |
| Canonical SMILES | CCC(C)C1N=C(C(S1)C)C |
| Molecular Formula | C9H17NS |
| Wikipedia | trans-2-(2-butyl)-4,5-dimethyl-3-thiazoline |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 171.302 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 165.0 |
| 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 A 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 | 171.108 |
| Exact Mass | 171.108 |
| XLogP3 | None |
| XLogP3-AA | 2.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| 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+ | 0.9666 |
| Human Intestinal Absorption | HIA+ | 0.9483 |
| Caco-2 Permeability | Caco2+ | 0.5278 |
| P-glycoprotein Substrate | Non-substrate | 0.7992 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6954 |
| Non-inhibitor | 0.9014 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8391 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5246 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8233 |
| CYP450 2D6 Substrate | Non-substrate | 0.8025 |
| CYP450 3A4 Substrate | Non-substrate | 0.6866 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6128 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6786 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7310 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5401 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9274 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6091 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9876 |
| Non-inhibitor | 0.9471 | |
| AMES Toxicity | Non AMES toxic | 0.5792 |
| Carcinogens | Non-carcinogens | 0.7098 |
| Fish Toxicity | High FHMT | 0.6979 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9343 |
| Honey Bee Toxicity | High HBT | 0.6940 |
| Biodegradation | Not ready biodegradable | 0.9850 |
| Acute Oral Toxicity | III | 0.5403 |
| Carcinogenicity (Three-class) | Non-required | 0.4376 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.5023 | LogS |
| Caco-2 Permeability | 1.3172 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6052 | LD50, mol/kg |
| Fish Toxicity | 1.6119 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8120 | 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