2,3 OR 10-MERCAPTOPINANE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 2,3 OR 10-MERCAPTOPINANE |
| FEMA Number | 3503 |
| CAS Reg.No.(or other ID) | 6588-78-9 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 110909 |
| IUPAC Name | (6,6-dimethyl-4-bicyclo[3.1.1]heptanyl)methanethiol |
| InChI | InChI=1S/C10H18S/c1-10(2)8-4-3-7(6-11)9(10)5-8/h7-9,11H,3-6H2,1-2H3 |
| InChI Key | KJBPNJMAGDDRRN-UHFFFAOYSA-N |
| Canonical SMILES | CC1(C2CCC(C1C2)CS)C |
| Molecular Formula | C10H18S |
| Wikipedia | 10-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 | 1 |
| 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 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 E Q A C 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 A A A Q A A C A 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 | 3.5 |
| 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+ | 0.9807 |
| Human Intestinal Absorption | HIA+ | 0.9954 |
| Caco-2 Permeability | Caco2+ | 0.6341 |
| P-glycoprotein Substrate | Substrate | 0.5000 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7489 |
| Non-inhibitor | 0.5758 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.5910 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7648 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7953 |
| CYP450 2D6 Substrate | Non-substrate | 0.7630 |
| CYP450 3A4 Substrate | Non-substrate | 0.5000 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7127 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6512 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8280 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6600 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7917 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7616 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9529 |
| Non-inhibitor | 0.5759 | |
| AMES Toxicity | Non AMES toxic | 0.9154 |
| Carcinogens | Non-carcinogens | 0.7887 |
| Fish Toxicity | High FHMT | 0.9619 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9986 |
| Honey Bee Toxicity | High HBT | 0.7577 |
| Biodegradation | Not ready biodegradable | 0.8678 |
| Acute Oral Toxicity | III | 0.6179 |
| Carcinogenicity (Three-class) | Non-required | 0.6221 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.2395 | LogS |
| Caco-2 Permeability | 1.5354 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9117 | LD50, mol/kg |
| Fish Toxicity | 0.7443 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.3794 | 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