4-METHYL-5-THIAZOLEETHANOL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 4-METHYL-5-THIAZOLEETHANOL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 137-00-8 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 1136 |
| IUPAC Name | 2-(4-methyl-1,3-thiazol-5-yl)ethanol |
| InChI | InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3 |
| InChI Key | BKAWJIRCKVUVED-UHFFFAOYSA-N |
| Canonical SMILES | CC1=C(SC=N1)CCO |
| Molecular Formula | C6H9NOS |
| Wikipedia | 4-methyl-5-thiazoleethanol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 143.204 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Complexity | 89.1 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 C A A A C A i h 1 g a G g R I I E g i k A Q R h R A A A 8 K B x C D g A W B Q 4 Q A g A M A J g g A A E Q A A k Q A F I S A K 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 = = |
| Topological Polar Surface Area | 61.4 |
| Monoisotopic Mass | 143.04 |
| Exact Mass | 143.04 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9877 |
| Human Intestinal Absorption | HIA+ | 0.9620 |
| Caco-2 Permeability | Caco2+ | 0.5858 |
| P-glycoprotein Substrate | Non-substrate | 0.7419 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9277 |
| Non-inhibitor | 0.9869 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7992 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4606 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7192 |
| CYP450 2D6 Substrate | Non-substrate | 0.8324 |
| CYP450 3A4 Substrate | Non-substrate | 0.6956 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6162 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6072 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7844 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5000 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9551 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7431 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9701 |
| Non-inhibitor | 0.8981 | |
| AMES Toxicity | Non AMES toxic | 0.8406 |
| Carcinogens | Non-carcinogens | 0.9097 |
| Fish Toxicity | Low FHMT | 0.5313 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5000 |
| Honey Bee Toxicity | Low HBT | 0.5399 |
| Biodegradation | Ready biodegradable | 0.6445 |
| Acute Oral Toxicity | III | 0.5838 |
| Carcinogenicity (Three-class) | Non-required | 0.5171 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6951 | LogS |
| Caco-2 Permeability | 1.4369 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3049 | LD50, mol/kg |
| Fish Toxicity | 2.0671 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1189 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Thiazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 4,5-disubstituted thiazoles |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 4,5-disubstituted 1,3-thiazole - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 4 and 5 only. |
From ClassyFire