5-ACETYL-2,3-DIHYDRO-1,4-THIAZINE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 5-ACETYL-2,3-DIHYDRO-1,4-THIAZINE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 164524-93-0 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 526853 |
| IUPAC Name | 1-(3,4-dihydro-2H-1,4-thiazin-5-yl)ethanone |
| InChI | InChI=1S/C6H9NOS/c1-5(8)6-4-9-3-2-7-6/h4,7H,2-3H2,1H3 |
| InChI Key | YJSKAAVPUSXIPL-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)C1=CSCCN1 |
| Molecular Formula | C6H9NOS |
| Wikipedia | 5-acetyl-2,3-dihydro-1,4-thiazine |
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 | 1 |
| Complexity | 153.0 |
| 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 A A A A A A g A A A A A A A A A A A A A A A A H g Q Q A A A A C A z F w A S C A A L A A A i I A I R S Q A A A A A A g A h A A A I C I A E g A A A A A A C A E A A A A E A C A A I 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 | 54.4 |
| Monoisotopic Mass | 143.04 |
| Exact Mass | 143.04 |
| XLogP3 | None |
| XLogP3-AA | 0.7 |
| 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+ | 0.9241 |
| Human Intestinal Absorption | HIA+ | 0.9922 |
| Caco-2 Permeability | Caco2+ | 0.6098 |
| P-glycoprotein Substrate | Substrate | 0.6498 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8268 |
| Non-inhibitor | 0.9741 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6033 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6343 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7913 |
| CYP450 2D6 Substrate | Non-substrate | 0.6940 |
| CYP450 3A4 Substrate | Non-substrate | 0.6401 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5215 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8634 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8409 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7743 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9839 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6252 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7799 |
| Non-inhibitor | 0.9184 | |
| AMES Toxicity | Non AMES toxic | 0.6721 |
| Carcinogens | Non-carcinogens | 0.9418 |
| Fish Toxicity | Low FHMT | 0.9861 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6409 |
| Honey Bee Toxicity | Low HBT | 0.5766 |
| Biodegradation | Not ready biodegradable | 0.9214 |
| Acute Oral Toxicity | III | 0.6410 |
| Carcinogenicity (Three-class) | Non-required | 0.6605 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.4539 | LogS |
| Caco-2 Permeability | 1.5102 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2811 | LD50, mol/kg |
| Fish Toxicity | 2.5489 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2720 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Thiazines |
| Subclass | 1,4-thiazines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1,4-thiazines |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Para-thiazine - Vinylogous thioester - Alpha-aminoketone - Ketone - Thioenolether - Secondary aliphatic amine - Enamine - Azacycle - Secondary amine - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Amine - Organic oxygen compound - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1,4-thiazines. These are organic compounds containing 1,4-thiazine, a six-member ring with a nitrogen and a sulfur atoms in ring positions 1 and 4 respectively, as well as two double bonds. |
From ClassyFire