METHYLPOLYSILICONE
General Information
| Mainterm | METHYLPOLYSILICONE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 9004-73-3 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 12487658 |
| IUPAC Name | 2-methyl-1,2$l^{3}-oxasilinane |
| InChI | InChI=1S/C5H11OSi/c1-7-5-3-2-4-6-7/h2-5H2,1H3 |
| InChI Key | TXYXVOOPRILIHR-UHFFFAOYSA-N |
| Canonical SMILES | C[Si]1CCCCO1 |
| Molecular Formula | C5H11OSi |
| Wikipedia | Polymethylhydrosiloxane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 115.227 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 56.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g I A g A A A A A A A A A A A A A A A A A A A A A A A A k A A A A A A A A A A A A A A A A G h A A A E A A C A C g o A J C A A A A A A 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 A A A A A A A A A A A A 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 A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 9.2 |
| Monoisotopic Mass | 115.058 |
| Exact Mass | 115.058 |
| 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+ | 0.9836 |
| Human Intestinal Absorption | HIA+ | 0.9847 |
| Caco-2 Permeability | Caco2+ | 0.6265 |
| P-glycoprotein Substrate | Non-substrate | 0.5678 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9287 |
| Non-inhibitor | 0.9952 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7005 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5354 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8660 |
| CYP450 2D6 Substrate | Non-substrate | 0.7269 |
| CYP450 3A4 Substrate | Non-substrate | 0.6340 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7879 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9073 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9367 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8447 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9746 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9807 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.5084 |
| Non-inhibitor | 0.8971 | |
| AMES Toxicity | Non AMES toxic | 0.7981 |
| Carcinogens | Non-carcinogens | 0.8284 |
| Fish Toxicity | Low FHMT | 0.8056 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5197 |
| Honey Bee Toxicity | High HBT | 0.5183 |
| Biodegradation | Not ready biodegradable | 0.8446 |
| Acute Oral Toxicity | III | 0.7497 |
| Carcinogenicity (Three-class) | Non-required | 0.4355 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.2524 | LogS |
| Caco-2 Permeability | 1.3830 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8910 | LD50, mol/kg |
| Fish Toxicity | 2.7308 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2405 | pIGC50, ug/L |
From admetSAR