2-, 3- and 10-MERCAPTOPINANE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | PINANETHIOL, PINANYL MERCAPTAN |
| Chemical Names: | MIXTURE OF 2,6,6 TRIMETHYL-BICYCLO[3.1.1]HEPTANE-(2, 3 AND 10)-THIOLS |
| CAS number: | 23832-18-0 |
| COE number: | 2332 |
| JECFA number: | 520 |
| FEMA number: | 3503 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 1999 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 896-JECFA 53/32 |
| Tox Monograph: | FAS 44-JECFA 53/125 |
| Specification: | COMPENDIUM ADDENDUM 8/FNP 52 Add.8/152 (2000) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 90984 |
| IUPAC Name | 4,6,6-trimethylbicyclo[3.1.1]heptane-4-thiol |
| InChI | InChI=1S/C10H18S/c1-9(2)7-4-5-10(3,11)8(9)6-7/h7-8,11H,4-6H2,1-3H3 |
| InChI Key | ZPUCQOXKFCVYGL-UHFFFAOYSA-N |
| Canonical SMILES | CC1(C2CCC(C1C2)(C)S)C |
| Molecular Formula | C10H18S |
| Wikipedia | 2-mercaptopinane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 170.314 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 185.0 |
| 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 B g A A A A A A A w Y A A A A A A A A A A A A A A A G A Q A A A A A D w C A Q A A C 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 A A A A A I A A A A A A A A A A A A A A A E A g M A P g A A A A A A A A A C g A A U A A C g A A A A A A A A A A A = = |
| Topological Polar Surface Area | 1.0 |
| Monoisotopic Mass | 170.113 |
| Exact Mass | 170.113 |
| XLogP3 | None |
| XLogP3-AA | 3.1 |
| 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+ | 0.9731 |
| Human Intestinal Absorption | HIA+ | 0.9926 |
| Caco-2 Permeability | Caco2+ | 0.6125 |
| P-glycoprotein Substrate | Substrate | 0.5091 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6911 |
| Inhibitor | 0.5061 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7921 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7907 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7984 |
| CYP450 2D6 Substrate | Non-substrate | 0.7821 |
| CYP450 3A4 Substrate | Substrate | 0.5084 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7973 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7114 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9062 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7064 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8676 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7945 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9877 |
| Non-inhibitor | 0.5298 | |
| AMES Toxicity | Non AMES toxic | 0.8460 |
| Carcinogens | Non-carcinogens | 0.7811 |
| Fish Toxicity | High FHMT | 0.9944 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9965 |
| Honey Bee Toxicity | High HBT | 0.7930 |
| Biodegradation | Not ready biodegradable | 0.6738 |
| Acute Oral Toxicity | III | 0.6143 |
| Carcinogenicity (Three-class) | Non-required | 0.5592 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.8713 | LogS |
| Caco-2 Permeability | 1.6930 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6815 | LD50, mol/kg |
| Fish Toxicity | 0.3324 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1251 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Monoterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Bicyclic monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Substituents | Pinane monoterpenoid - Bicyclic monoterpenoid - Alkylthiol - Hydrocarbon derivative - Organosulfur compound - Aliphatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. |
From ClassyFire