HYDROXYBUTYLTIN OXIDE
General Information
| Mainterm | HYDROXYBUTYLTIN OXIDE |
| CAS Reg.No.(or other ID) | 2273-43-0 |
| Regnum |
175.300 177.2420 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 16767 |
| IUPAC Name | butyl-hydroxy-oxotin |
| InChI | InChI=1S/C4H9.H2O.O.Sn/c1-3-4-2;;;/h1,3-4H2,2H3;1H2;;/q;;;+1/p-1 |
| InChI Key | WIHMDCQAEONXND-UHFFFAOYSA-M |
| Canonical SMILES | CCCC[Sn](=O)O |
| Molecular Formula | C4H10O2Sn |
| Wikipedia | butylstannonic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 208.832 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 62.7 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g M 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 C 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 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 A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 37.3 |
| Monoisotopic Mass | 209.97 |
| Exact Mass | 209.97 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.9635 |
| Human Intestinal Absorption | HIA+ | 0.9657 |
| Caco-2 Permeability | Caco2+ | 0.5861 |
| P-glycoprotein Substrate | Non-substrate | 0.7098 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9316 |
| Non-inhibitor | 0.9941 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9130 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4988 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7465 |
| CYP450 2D6 Substrate | Non-substrate | 0.8260 |
| CYP450 3A4 Substrate | Non-substrate | 0.6491 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7304 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8667 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8954 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8743 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9480 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9382 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8037 |
| Non-inhibitor | 0.8933 | |
| AMES Toxicity | Non AMES toxic | 0.6220 |
| Carcinogens | Carcinogens | 0.5955 |
| Fish Toxicity | Low FHMT | 0.8291 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7017 |
| Honey Bee Toxicity | High HBT | 0.6200 |
| Biodegradation | Not ready biodegradable | 0.5268 |
| Acute Oral Toxicity | III | 0.6820 |
| Carcinogenicity (Three-class) | Non-required | 0.6379 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.7503 | LogS |
| Caco-2 Permeability | 0.9676 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7832 | LD50, mol/kg |
| Fish Toxicity | 2.3494 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.9745 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic salts |
| Class | Organic metal salts |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Organic metal salts |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Organic metal salt - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic tin salt - Organometallic compound - Organic post-transition metal moeity - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as organic metal salts. These are organic salt compounds containing a metal atom in its ionic form. |
From ClassyFire