4,5-DIMETHYL-2-ISOBUTYLTHIAZOLE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 4,5-DIMETHYL-2-ISOBUTYLTHIAZOLE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 53498-32-1 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 104513 |
| IUPAC Name | 4,5-dimethyl-2-(2-methylpropyl)-1,3-thiazole |
| InChI | InChI=1S/C9H15NS/c1-6(2)5-9-10-7(3)8(4)11-9/h6H,5H2,1-4H3 |
| InChI Key | NSVPHVLZAKJSGV-UHFFFAOYSA-N |
| Canonical SMILES | CC1=C(SC(=N1)CC(C)C)C |
| Molecular Formula | C9H15NS |
| Wikipedia | 4,5-dimethyl-2-isobutylthiazole |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 169.286 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 125.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B y 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 D Q i B V g A C g R I I E A i k A Q R g R A A A 8 K B B C D g A G B Q w Q A A A A A B g g A A E A A A A A A D 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 | 41.1 |
| Monoisotopic Mass | 169.093 |
| Exact Mass | 169.093 |
| XLogP3 | None |
| XLogP3-AA | 3.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9914 |
| Human Intestinal Absorption | HIA+ | 0.9799 |
| Caco-2 Permeability | Caco2+ | 0.5628 |
| P-glycoprotein Substrate | Non-substrate | 0.7651 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7514 |
| Non-inhibitor | 0.9595 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8240 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.3554 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7915 |
| CYP450 2D6 Substrate | Non-substrate | 0.7966 |
| CYP450 3A4 Substrate | Non-substrate | 0.5782 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7137 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6001 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6900 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6165 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9759 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5855 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9892 |
| Non-inhibitor | 0.8759 | |
| AMES Toxicity | AMES toxic | 0.7233 |
| Carcinogens | Non-carcinogens | 0.8600 |
| Fish Toxicity | High FHMT | 0.9078 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8858 |
| Honey Bee Toxicity | High HBT | 0.5793 |
| Biodegradation | Not ready biodegradable | 0.8432 |
| Acute Oral Toxicity | III | 0.6544 |
| Carcinogenicity (Three-class) | Non-required | 0.4694 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7522 | LogS |
| Caco-2 Permeability | 1.4870 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3352 | LD50, mol/kg |
| Fish Toxicity | 1.1113 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8861 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Thiazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 2,4,5-trisubstituted thiazoles |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 2,4,5-trisubstituted 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 2,4,5-trisubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only. |
From ClassyFire