[2S-(2a,4a,8ab)] 2,4-Dimethyl(4H)pyrrolidino [1,2e]- 1,3,5-dithiazine
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | [2S-(2a,4a,8ab)] 2,4-Dimethyl(4H)pyrrolidino [1,2e]- 1,3,5-dithiazine |
| CAS number | 116505-60-3 |
| JECFA number | 1763 |
| Flavouring type | substances |
| FL No. | 15.055 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 57346909 |
| IUPAC Name | 2,4-dimethyl-6,7-dihydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine |
| InChI | InChI=1S/C8H13NS2/c1-6-9-5-3-4-8(9)11-7(2)10-6/h4,6-7H,3,5H2,1-2H3 |
| InChI Key | QXGJYXDVHVXKHW-UHFFFAOYSA-N |
| Canonical SMILES | CC1N2CCC=C2SC(S1)C |
| Molecular Formula | C8H13NS2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 187.319 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Complexity | 191.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B y A A B g A A A A A A A A A A A A A A A A A Q A A A A A s A A A A A A A A A E A A A A A A H A Q A A A A A C A D F Q A S C A A M A A A i A A C B C Q A A A A Q B g A h A A A A A I A A g A A A A A A A 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 | 53.8 |
| Monoisotopic Mass | 187.049 |
| Exact Mass | 187.049 |
| XLogP3 | None |
| XLogP3-AA | 3.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9574 |
| Human Intestinal Absorption | HIA+ | 0.9666 |
| Caco-2 Permeability | Caco2+ | 0.5823 |
| P-glycoprotein Substrate | Non-substrate | 0.5105 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7205 |
| Non-inhibitor | 0.9525 | |
| Renal Organic Cation Transporter | Inhibitor | 0.5489 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7137 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8490 |
| CYP450 2D6 Substrate | Non-substrate | 0.6566 |
| CYP450 3A4 Substrate | Substrate | 0.5326 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6114 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8087 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7974 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6403 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9787 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5225 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9317 |
| Non-inhibitor | 0.9267 | |
| AMES Toxicity | Non AMES toxic | 0.6092 |
| Carcinogens | Non-carcinogens | 0.9498 |
| Fish Toxicity | High FHMT | 0.7007 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8683 |
| Honey Bee Toxicity | High HBT | 0.6064 |
| Biodegradation | Not ready biodegradable | 0.9761 |
| Acute Oral Toxicity | III | 0.6250 |
| Carcinogenicity (Three-class) | Non-required | 0.6022 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3889 | LogS |
| Caco-2 Permeability | 1.4499 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5368 | LD50, mol/kg |
| Fish Toxicity | 1.3475 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3028 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azacyclic compounds |
| Subclass | Dithiazinanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1,3,5-dithiazinanes |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Substituents | 1,3,5-dithiazinane - Pyrroline - Thioacetal - Tertiary amine - Ketene acetal or derivatives - Dialkylthioether - Hemithioaminal - Thioether - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aliphatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1,3,5-dithiazinanes. These are cyclic compounds that contain a dithiazinane ring, which is a saturated heterocycle that consisting of one nitrogen atom, two sulfur atoms at the 1-,3-, and 5- position, respectively. |
From ClassyFire