DIOCTYLTIN OXIDE
General Information
| Mainterm | DIOCTYLTIN OXIDE |
| CAS Reg.No.(or other ID) | 870-08-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 93563 |
| IUPAC Name | dioctyl(oxo)tin |
| InChI | InChI=1S/2C8H17.O.Sn/c2*1-3-5-7-8-6-4-2;;/h2*1,3-8H2,2H3;; |
| InChI Key | LQRUPWUPINJLMU-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCC[Sn](=O)CCCCCCCC |
| Molecular Formula | C16H34OSn |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 361.157 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 14 |
| Complexity | 162.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 I A A A A A A A A A C 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 A A A G A A A A A A A C A C A A A A C 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 A A A A I A A A A A A A A A A A A A A A E A g 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 A A = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 362.163 |
| Exact Mass | 362.163 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| 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+ | 0.9845 |
| Human Intestinal Absorption | HIA+ | 0.9949 |
| Caco-2 Permeability | Caco2+ | 0.6825 |
| P-glycoprotein Substrate | Non-substrate | 0.6002 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8595 |
| Non-inhibitor | 0.9811 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8248 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5601 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8799 |
| CYP450 2D6 Substrate | Non-substrate | 0.7931 |
| CYP450 3A4 Substrate | Non-substrate | 0.6469 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7001 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8899 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9241 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8915 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9467 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9439 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Strong inhibitor | 0.5060 |
| Non-inhibitor | 0.7653 | |
| AMES Toxicity | Non AMES toxic | 0.9145 |
| Carcinogens | Carcinogens | 0.7508 |
| Fish Toxicity | High FHMT | 0.6376 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7831 |
| Honey Bee Toxicity | High HBT | 0.6187 |
| Biodegradation | Not ready biodegradable | 0.6725 |
| Acute Oral Toxicity | III | 0.6919 |
| Carcinogenicity (Three-class) | Non-required | 0.6001 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.6713 | LogS |
| Caco-2 Permeability | 1.0710 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7821 | LD50, mol/kg |
| Fish Toxicity | 0.9482 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1842 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organometallic compounds |
| Class | Organo-post-transition metal compounds |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Organo-post-transition metal compounds |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic tin salt - Organic salt - Organic post-transition metal moeity - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as organo-post-transition metal compounds. These are organic compounds containing a post-transition metal atom. |
From ClassyFire