SILOXANES AND SILICONES, DIMETHYL, METHYL HYDROGEN, REACTION PRODUCTS WITH POLYETHYLENE-POLYPROPYLENE GLYCOL MONOALLYL ETHER
General Information
| Mainterm | SILOXANES AND SILICONES, DIMETHYL, METHYL HYDROGEN, REACTION PRODUCTS WITH POLYETHYLENE-POLYPROPYLENE GLYCOL MONOALLYL ETHER |
| CAS Reg.No.(or other ID) | 68937-55-3 |
| Regnum |
176.210 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 121235892 |
| IUPAC Name | 1-[2-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propoxy]ethoxy]propan-2-ol |
| InChI | InChI=1S/C17H44O6Si4/c1-17(18)16-20-14-13-19-12-11-15-27(10,22-25(5,6)7)23-26(8,9)21-24(2,3)4/h17-18H,11-16H2,1-10H3 |
| InChI Key | GVSYDZASZJTRJM-UHFFFAOYSA-N |
| Canonical SMILES | CC(COCCOCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)O[Si](C)(C)C)O |
| Molecular Formula | C17H44O6Si4 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 456.873 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 15 |
| Complexity | 411.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 O A w 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 G h A A C E A A C B S g o A J C A A A A B g E A A A A A A A A A A A A A A A A A A A A A A A A B E A A A A A A C A A A A A A A D 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 | 66.4 |
| Monoisotopic Mass | 456.221 |
| Exact Mass | 456.221 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9406 |
| Human Intestinal Absorption | HIA- | 0.8699 |
| Caco-2 Permeability | Caco2+ | 0.5000 |
| P-glycoprotein Substrate | Substrate | 0.5865 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7961 |
| Non-inhibitor | 0.8158 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8647 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6044 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8299 |
| CYP450 2D6 Substrate | Non-substrate | 0.8113 |
| CYP450 3A4 Substrate | Substrate | 0.5696 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8980 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8626 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9342 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8131 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9389 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9846 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9181 |
| Non-inhibitor | 0.7012 | |
| AMES Toxicity | Non AMES toxic | 0.7002 |
| Carcinogens | Carcinogens | 0.5148 |
| Fish Toxicity | Low FHMT | 0.5059 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9202 |
| Honey Bee Toxicity | High HBT | 0.6893 |
| Biodegradation | Not ready biodegradable | 0.6993 |
| Acute Oral Toxicity | III | 0.4794 |
| Carcinogenicity (Three-class) | Non-required | 0.6852 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1247 | LogS |
| Caco-2 Permeability | 0.6299 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9514 | LD50, mol/kg |
| Fish Toxicity | 2.2267 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3922 | pIGC50, ug/L |
From admetSAR