4-METHYL-3-THIAZOLINE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 4-METHYL-3-THIAZOLINE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 52558-99-3 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 526661 |
| IUPAC Name | 4-methyl-2,5-dihydro-1,3-thiazole |
| InChI | InChI=1S/C4H7NS/c1-4-2-6-3-5-4/h2-3H2,1H3 |
| InChI Key | DTYOLYPNFSSEGO-UHFFFAOYSA-N |
| Canonical SMILES | CC1=NCSC1 |
| Molecular Formula | C4H7NS |
| Wikipedia | 4-methyl-3-thiazoline |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 101.167 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 77.6 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B i A A B A A A A A A A A A A A A A A A A A A Q A A A A A A A A A A A A A A A A A A A A A A H A Q A A A A A C A i F Q A S C A A I A A A g g A Q A g B A A A A A B A A B A A A A A Q A A A A A A A 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 A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 37.7 |
| Monoisotopic Mass | 101.03 |
| Exact Mass | 101.03 |
| XLogP3 | None |
| XLogP3-AA | 0.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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+ | 0.9844 |
| Human Intestinal Absorption | HIA+ | 0.9601 |
| Caco-2 Permeability | Caco2+ | 0.5267 |
| P-glycoprotein Substrate | Substrate | 0.5318 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8863 |
| Non-inhibitor | 0.9780 | |
| Renal Organic Cation Transporter | Inhibitor | 0.5637 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.8356 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8758 |
| CYP450 2D6 Substrate | Non-substrate | 0.6992 |
| CYP450 3A4 Substrate | Non-substrate | 0.6613 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5346 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8366 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7296 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7177 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9754 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8911 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9564 |
| Non-inhibitor | 0.9474 | |
| AMES Toxicity | AMES toxic | 0.5973 |
| Carcinogens | Non-carcinogens | 0.8483 |
| Fish Toxicity | Low FHMT | 0.7320 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8667 |
| Honey Bee Toxicity | Low HBT | 0.5357 |
| Biodegradation | Not ready biodegradable | 0.9796 |
| Acute Oral Toxicity | III | 0.5549 |
| Carcinogenicity (Three-class) | Non-required | 0.5816 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8047 | LogS |
| Caco-2 Permeability | 1.2669 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4880 | LD50, mol/kg |
| Fish Toxicity | 2.4683 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9813 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azolines |
| Subclass | Thiazolines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Thiazolines |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Meta-thiazoline - Ketimine - Azacycle - Dialkylthioether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Thioether - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Imine - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as thiazolines. These are heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms. |
From ClassyFire