2-ISOBUTYLTHIAZOLE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2-ISOBUTYLTHIAZOLE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 18640-74-9 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62725 |
| IUPAC Name | 2-(2-methylpropyl)-1,3-thiazole |
| InChI | InChI=1S/C7H11NS/c1-6(2)5-7-8-3-4-9-7/h3-4,6H,5H2,1-2H3 |
| InChI Key | CMPVUVUNJQERIT-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CC1=NC=CS1 |
| Molecular Formula | C7H11NS |
| Wikipedia | 2-isobutylthiazole |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 141.232 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 83.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B i 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 D F Q g S u g R I I E A i k A B A n R A A A 8 K B R C j h I Q A w 4 I A A A A A A g g A A E A A A A A A C 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 | 141.061 |
| Exact Mass | 141.061 |
| XLogP3 | None |
| XLogP3-AA | 2.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9871 |
| Human Intestinal Absorption | HIA+ | 0.9878 |
| Caco-2 Permeability | Caco2+ | 0.5421 |
| P-glycoprotein Substrate | Non-substrate | 0.7646 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9011 |
| Non-inhibitor | 0.9798 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8136 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.3795 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8056 |
| CYP450 2D6 Substrate | Non-substrate | 0.8064 |
| CYP450 3A4 Substrate | Non-substrate | 0.6656 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7096 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7060 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6511 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6162 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9862 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5902 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9894 |
| Non-inhibitor | 0.9391 | |
| AMES Toxicity | AMES toxic | 0.8877 |
| Carcinogens | Non-carcinogens | 0.8608 |
| Fish Toxicity | High FHMT | 0.9137 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9124 |
| Honey Bee Toxicity | High HBT | 0.6309 |
| Biodegradation | Not ready biodegradable | 0.7142 |
| Acute Oral Toxicity | III | 0.7229 |
| Carcinogenicity (Three-class) | Non-required | 0.4875 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8161 | LogS |
| Caco-2 Permeability | 1.3579 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2831 | LD50, mol/kg |
| Fish Toxicity | 1.4141 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7992 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Thiazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Thiazoles |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Heteroaromatic compound - Thiazole - 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 thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms. |
From ClassyFire