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) | 72361-41-2 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 175039 |
| IUPAC Name | 4,6,6-trimethylbicyclo[3.1.1]heptane-3-thiol |
| InChI | InChI=1S/C10H18S/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-9,11H,4-5H2,1-3H3 |
| InChI Key | BLTKIZZDFQAPPT-UHFFFAOYSA-N |
| Canonical SMILES | CC1C2CC(C2(C)C)CC1S |
| Molecular Formula | C10H18S |
| Wikipedia | 3-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 | 174.0 |
| 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 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 | 3.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 4 |
| 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+ | 0.9619 |
| Human Intestinal Absorption | HIA+ | 0.9849 |
| Caco-2 Permeability | Caco2+ | 0.6023 |
| P-glycoprotein Substrate | Non-substrate | 0.5910 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7217 |
| Non-inhibitor | 0.8530 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8147 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.8161 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7392 |
| CYP450 2D6 Substrate | Non-substrate | 0.7918 |
| CYP450 3A4 Substrate | Non-substrate | 0.5076 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7971 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7315 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9101 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6590 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7871 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5076 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9927 |
| Non-inhibitor | 0.8218 | |
| AMES Toxicity | Non AMES toxic | 0.8444 |
| Carcinogens | Non-carcinogens | 0.6713 |
| Fish Toxicity | High FHMT | 0.9952 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9794 |
| Honey Bee Toxicity | High HBT | 0.8482 |
| Biodegradation | Not ready biodegradable | 0.9680 |
| Acute Oral Toxicity | III | 0.6337 |
| Carcinogenicity (Three-class) | Non-required | 0.5650 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.4797 | LogS |
| Caco-2 Permeability | 1.6890 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8376 | LD50, mol/kg |
| Fish Toxicity | 0.3098 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1260 | pIGC50, ug/L |
From admetSAR