2-Isopropyl-4-methylthiazole
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 2-Isopropyl-4-methylthiazole |
| CAS number | 15679-13-7 |
| JECFA number | 1037 |
| Flavouring type | substances |
| FL No. | 15.026 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61808 |
| IUPAC Name | 4-methyl-2-propan-2-yl-1,3-thiazole |
| InChI | InChI=1S/C7H11NS/c1-5(2)7-8-6(3)4-9-7/h4-5H,1-3H3 |
| InChI Key | OFLXNHNYPQPQKW-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CSC(=N1)C(C)C |
| Molecular Formula | C7H11NS |
| Wikipedia | 2-isopropyl-4-methylthiazole |
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 | 1 |
| Complexity | 92.9 |
| 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 i F V g C i g R I I E A i k A Q R i R A A A 8 K B B C j g A A B Q w I A A A A A A g A Q A E A A A A A A C 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 A A A A = = |
| Topological Polar Surface Area | 41.1 |
| Monoisotopic Mass | 141.061 |
| Exact Mass | 141.061 |
| XLogP3 | None |
| XLogP3-AA | 2.5 |
| 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+ | 0.9799 |
| Human Intestinal Absorption | HIA+ | 0.9855 |
| Caco-2 Permeability | Caco2+ | 0.5247 |
| P-glycoprotein Substrate | Non-substrate | 0.8220 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8779 |
| Non-inhibitor | 0.9883 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8933 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4814 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8030 |
| CYP450 2D6 Substrate | Non-substrate | 0.8663 |
| CYP450 3A4 Substrate | Non-substrate | 0.6693 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7199 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6639 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7573 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.7105 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9802 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5171 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9936 |
| Non-inhibitor | 0.9327 | |
| AMES Toxicity | AMES toxic | 0.5492 |
| Carcinogens | Non-carcinogens | 0.8518 |
| Fish Toxicity | High FHMT | 0.8443 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7814 |
| Honey Bee Toxicity | High HBT | 0.7234 |
| Biodegradation | Not ready biodegradable | 0.8311 |
| Acute Oral Toxicity | III | 0.6532 |
| Carcinogenicity (Three-class) | Warning | 0.4693 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.7120 | LogS |
| Caco-2 Permeability | 1.4863 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2964 | LD50, mol/kg |
| Fish Toxicity | 1.5651 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6845 | 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-disubstituted thiazoles |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 2,4-disubstituted 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-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at the positions 2 and 3. |
From ClassyFire