(+/-)-2,8-EPITHIO-cis-p-MENTHANE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 4,7,7-TRIMETHYL-6-THIABICYCLO[3.2.1]OCTANE |
| CAS number: | 68398-18-5 |
| JECFA number: | 1685 |
| FEMA number: | 4108 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2007 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 947-JECFA68/ |
| Tox Monograph: | FAS 59-JECFA68/ |
| Specification: | FAO JECFA Monographs 4-JECFA 68/ . N |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 109332 |
| IUPAC Name | 4,7,7-trimethyl-6-thiabicyclo[3.2.1]octane |
| InChI | InChI=1S/C10H18S/c1-7-4-5-8-6-9(7)11-10(8,2)3/h7-9H,4-6H2,1-3H3 |
| InChI Key | FAXNZPOZWCWYBD-UHFFFAOYSA-N |
| Canonical SMILES | CC1CCC2CC1SC2(C)C |
| Molecular Formula | C10H18S |
| Wikipedia | (+/-)-2,8-epithio-cis-p-menthane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 170.314 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 162.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w A A B A A A A A A A A A A A A A A A A A A S A A A A A w A A A A B I A A A A A A A A A A G A Q A A A A A D Q C E Q A C C A A A A A A g A A A A A A A A A A A A A A B A A A A A A A A A A A A I g A A A A A A A A A A A g A A E A g M A O g A A A A A A A A A C A A A E A A A g A A A A A A A A A A A = = |
| Topological Polar Surface Area | 25.3 |
| Monoisotopic Mass | 170.113 |
| Exact Mass | 170.113 |
| 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 | 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+ | 0.9741 |
| Human Intestinal Absorption | HIA+ | 0.9889 |
| Caco-2 Permeability | Caco2+ | 0.5783 |
| P-glycoprotein Substrate | Non-substrate | 0.5158 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7894 |
| Inhibitor | 0.6087 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7945 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7167 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7036 |
| CYP450 2D6 Substrate | Non-substrate | 0.7938 |
| CYP450 3A4 Substrate | Substrate | 0.5083 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7902 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7491 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9020 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7068 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9497 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8149 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9887 |
| Non-inhibitor | 0.7709 | |
| AMES Toxicity | Non AMES toxic | 0.8495 |
| Carcinogens | Non-carcinogens | 0.8338 |
| Fish Toxicity | High FHMT | 0.9761 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9499 |
| Honey Bee Toxicity | High HBT | 0.7994 |
| Biodegradation | Not ready biodegradable | 0.8828 |
| Acute Oral Toxicity | III | 0.5879 |
| Carcinogenicity (Three-class) | Non-required | 0.5606 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.0197 | LogS |
| Caco-2 Permeability | 1.5174 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7337 | LD50, mol/kg |
| Fish Toxicity | 0.4231 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8066 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Thiepanes |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Thiepanes |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Substituents | Thiepane - Thiolane - Dialkylthioether - Thioether - Hydrocarbon derivative - Aliphatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as thiepanes. These are organic compounds containing a heptane ring in which one carbon atom is replaced by a sulfur atom. |
From ClassyFire