2-ISOBUTYL-4,6-DIMETHYLDIHYDRO-1,3,5-DITHIAZINE and 4-ISOBUTYL-2,6-DIMETHYLDIHYDRO-1,3,5-DITHIAZINE (MIXTURE)
Relevant Data
Food Additives Approved in the United States
General Information
Synonyms: | DIMETHYL ISOBUTYL DIHYDRO-1,3,5-DITHIAZINE |
Chemical Names: | DIHYDRO-2-ISOBUTYL-4,6-DIMETHYL-4H-1,3,5-DITHIAZINE AND DIHYDRO-6-ISOBUTYL-2,4-DIMETHYL-4H-1,3,5-DITHIAZINE |
CAS number: | 101517-86-6; 101517-87-7 |
JECFA number: | 1046 |
FEMA number: | 3781 |
Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
Evaluation year: | 2002 |
ADI: | No safety concern at current levels of intake when used as a flavouring agent |
Comments: | Secondary components do not raise a safety concern |
Report: | TRS 913-JECFA 59/65, 111 |
Tox Monograph: | FAS 50-JECFA 59/265 |
Specification: | COMPENDIUM ADDENDUM 10/FNP 52 Add.10/62 |
From apps.who.int
Computed Descriptors
Download SDF2D Structure | |
CID | 71587382 |
IUPAC Name | 2,4-dimethyl-6-(2-methylpropyl)-1,3,5-dithiazinane |
InChI | InChI=1S/C9H19NS2/c1-6(2)5-9-10-7(3)11-8(4)12-9/h6-10H,5H2,1-4H3 |
InChI Key | TWYULKMKVIUSSQ-UHFFFAOYSA-N |
Canonical SMILES | CC1NC(SC(S1)C)CC(C)C |
Molecular Formula | C9H19NS2 |
Wikipedia | 4-isobutyl-2,6-dimethyl-1,3,5-dithiazinane |
From Pubchem
Computed Properties
Property Name | Property Value |
---|---|
Molecular Weight | 205.378 |
Hydrogen Bond Donor Count | 1 |
Hydrogen Bond Acceptor Count | 3 |
Rotatable Bond Count | 2 |
Complexity | 139.0 |
CACTVS Substructure Key Fingerprint | A A A D c e B y A A B g A A A A A A A A A A A A A A A A A A A A A A A s A A A A A A A A A A A A A A A A H A Q Q A A A A D Q D F Q A S C A A L A A A g A A A A A A A A A A Q B A A B A A A I A I A A A A A A A g g A A E A A A A E A C g A A A A A 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 = = |
Topological Polar Surface Area | 62.6 |
Monoisotopic Mass | 205.096 |
Exact Mass | 205.096 |
XLogP3 | None |
XLogP3-AA | 3.8 |
Compound Is Canonicalized | True |
Formal Charge | 0 |
Heavy Atom Count | 12 |
Defined Atom Stereocenter Count | 0 |
Undefined Atom Stereocenter Count | 3 |
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+ | 0.9573 |
Human Intestinal Absorption | HIA+ | 0.8951 |
Caco-2 Permeability | Caco2+ | 0.6198 |
P-glycoprotein Substrate | Non-substrate | 0.6578 |
P-glycoprotein Inhibitor | Non-inhibitor | 0.7865 |
Non-inhibitor | 0.9846 | |
Renal Organic Cation Transporter | Non-inhibitor | 0.8661 |
Distribution | ||
Subcellular localization | Lysosome | 0.6176 |
Metabolism | ||
CYP450 2C9 Substrate | Non-substrate | 0.8524 |
CYP450 2D6 Substrate | Non-substrate | 0.5689 |
CYP450 3A4 Substrate | Non-substrate | 0.6482 |
CYP450 1A2 Inhibitor | Inhibitor | 0.6050 |
CYP450 2C9 Inhibitor | Non-inhibitor | 0.8219 |
CYP450 2D6 Inhibitor | Non-inhibitor | 0.6391 |
CYP450 2C19 Inhibitor | Non-inhibitor | 0.7360 |
CYP450 3A4 Inhibitor | Non-inhibitor | 0.9772 |
CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8216 |
Excretion | ||
Toxicity | ||
Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9850 |
Non-inhibitor | 0.8512 | |
AMES Toxicity | Non AMES toxic | 0.7118 |
Carcinogens | Non-carcinogens | 0.9033 |
Fish Toxicity | High FHMT | 0.5120 |
Tetrahymena Pyriformis Toxicity | High TPT | 0.8758 |
Honey Bee Toxicity | High HBT | 0.5991 |
Biodegradation | Not ready biodegradable | 0.9397 |
Acute Oral Toxicity | III | 0.6068 |
Carcinogenicity (Three-class) | Non-required | 0.6464 |
From admetSAR
ADMET Predicted Profile --- Regression
Model | Value | Unit |
---|---|---|
Absorption | ||
Aqueous solubility | -2.2394 | LogS |
Caco-2 Permeability | 1.5436 | LogPapp, cm/s |
Distribution | ||
Metabolism | ||
Excretion | ||
Toxicity | ||
Rat Acute Toxicity | 2.4792 | LD50, mol/kg |
Fish Toxicity | 1.8533 | pLC50, mg/L |
Tetrahymena Pyriformis Toxicity | 0.5435 | 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 heteromonocyclic compounds |
Substituents | 1,3,5-dithiazinane - Thioacetal - Dialkylthioether - Hemithioaminal - Thioether - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aliphatic heteromonocyclic 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