2-PENTYLTHIAZOLE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 2-PENTYLTHIAZOLE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 37645-62-8 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 22150015 |
| IUPAC Name | 2-pentyl-1,3-thiazole |
| InChI | InChI=1S/C8H13NS/c1-2-3-4-5-8-9-6-7-10-8/h6-7H,2-5H2,1H3 |
| InChI Key | QFYWDJHDOCZKRF-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCC1=NC=CS1 |
| Molecular Formula | C8H13NS |
| Wikipedia | 2-pentylthiazole |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 155.259 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 85.3 |
| 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 C A 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 I g g A A E A A A A A A C g A A E Q 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 | 155.077 |
| Exact Mass | 155.077 |
| XLogP3 | None |
| XLogP3-AA | 3.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9881 |
| Human Intestinal Absorption | HIA+ | 0.9911 |
| Caco-2 Permeability | Caco2+ | 0.5621 |
| P-glycoprotein Substrate | Non-substrate | 0.6152 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8977 |
| Non-inhibitor | 0.9610 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7412 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4934 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7895 |
| CYP450 2D6 Substrate | Non-substrate | 0.8110 |
| CYP450 3A4 Substrate | Non-substrate | 0.7155 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8330 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5565 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6287 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.7102 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9902 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5691 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9624 |
| Non-inhibitor | 0.8807 | |
| AMES Toxicity | Non AMES toxic | 0.7123 |
| Carcinogens | Non-carcinogens | 0.9073 |
| Fish Toxicity | High FHMT | 0.9315 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9884 |
| Honey Bee Toxicity | High HBT | 0.5210 |
| Biodegradation | Not ready biodegradable | 0.6778 |
| Acute Oral Toxicity | III | 0.6148 |
| Carcinogenicity (Three-class) | Non-required | 0.5171 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2247 | LogS |
| Caco-2 Permeability | 1.3129 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3860 | LD50, mol/kg |
| Fish Toxicity | 1.4202 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0882 | 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