2-ACETYLTHIAZOLE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2-ACETYLTHIAZOLE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 24295-03-2 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 520108 |
| IUPAC Name | 1-(1,3-thiazol-2-yl)ethanone |
| InChI | InChI=1S/C5H5NOS/c1-4(7)5-6-2-3-8-5/h2-3H,1H3 |
| InChI Key | MOMFXATYAINJML-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)C1=NC=CS1 |
| Molecular Formula | C5H5NOS |
| Wikipedia | 2-acetylthiazole |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 127.161 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Complexity | 105.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B i I 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 g Q A A A A A C A T F w g S u g R I I E A i s A J A 3 R A A A 8 K B T C j h I Q A y 4 I A A A A A A g A C 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 | 58.2 |
| Monoisotopic Mass | 127.009 |
| Exact Mass | 127.009 |
| XLogP3 | None |
| XLogP3-AA | 1.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.9843 |
| Human Intestinal Absorption | HIA+ | 0.9952 |
| Caco-2 Permeability | Caco2+ | 0.5437 |
| P-glycoprotein Substrate | Non-substrate | 0.8088 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9032 |
| Non-inhibitor | 0.9734 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8783 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6077 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7619 |
| CYP450 2D6 Substrate | Non-substrate | 0.8984 |
| CYP450 3A4 Substrate | Non-substrate | 0.7515 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8181 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7375 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9135 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.7092 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9715 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6570 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9842 |
| Non-inhibitor | 0.9592 | |
| AMES Toxicity | Non AMES toxic | 0.5660 |
| Carcinogens | Non-carcinogens | 0.8863 |
| Fish Toxicity | Low FHMT | 0.5770 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7361 |
| Honey Bee Toxicity | High HBT | 0.6174 |
| Biodegradation | Ready biodegradable | 0.6070 |
| Acute Oral Toxicity | III | 0.7207 |
| Carcinogenicity (Three-class) | Non-required | 0.4999 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.5755 | LogS |
| Caco-2 Permeability | 1.4420 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2111 | LD50, mol/kg |
| Fish Toxicity | 2.2603 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3543 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones |
| Direct Parent | Aryl alkyl ketones |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aryl alkyl ketone - Heteroaromatic compound - Thiazole - Azole - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. |
From ClassyFire