METHYLVINYL CYCLOSILOXANE
General Information
| Mainterm | METHYLVINYL CYCLOSILOXANE |
| CAS Reg.No.(or other ID) | 68082-23-5 |
| Regnum |
175.320 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 77507 |
| IUPAC Name | 2,4,6-tris(ethenyl)-2,4,6-trimethyl-1,3,5,2,4,6-trioxatrisilinane |
| InChI | InChI=1S/C9H18O3Si3/c1-7-13(4)10-14(5,8-2)12-15(6,9-3)11-13/h7-9H,1-3H2,4-6H3 |
| InChI Key | BVTLTBONLZSBJC-UHFFFAOYSA-N |
| Canonical SMILES | C[Si]1(O[Si](O[Si](O1)(C)C=C)(C)C=C)C=C |
| Molecular Formula | C9H18O3Si3 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 258.495 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 243.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w M 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 k A A A A A A A A A A A A A A A A G B A A A E A A A A C A I A B C A A A A A A G A A A A C 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 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 | 27.7 |
| Monoisotopic Mass | 258.056 |
| Exact Mass | 258.056 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| 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+ | 0.9553 |
| Human Intestinal Absorption | HIA+ | 0.8840 |
| Caco-2 Permeability | Caco2+ | 0.6121 |
| P-glycoprotein Substrate | Non-substrate | 0.7444 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7977 |
| Non-inhibitor | 0.9834 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9229 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5596 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8454 |
| CYP450 2D6 Substrate | Non-substrate | 0.8364 |
| CYP450 3A4 Substrate | Non-substrate | 0.6422 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6961 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8740 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9307 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7578 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7527 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8915 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9394 |
| Non-inhibitor | 0.9823 | |
| AMES Toxicity | Non AMES toxic | 0.7683 |
| Carcinogens | Non-carcinogens | 0.6419 |
| Fish Toxicity | Low FHMT | 0.8285 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9391 |
| Honey Bee Toxicity | High HBT | 0.7599 |
| Biodegradation | Not ready biodegradable | 0.9928 |
| Acute Oral Toxicity | III | 0.5183 |
| Carcinogenicity (Three-class) | Non-required | 0.5520 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0950 | LogS |
| Caco-2 Permeability | 1.4694 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5862 | LD50, mol/kg |
| Fish Toxicity | 1.7729 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1950 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organometallic compounds |
| Class | Organometalloid compounds |
| Subclass | Organosilicon compounds |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Organoheterosilanes |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Organoheterosilane - Organic metalloid salt - Organic oxygen compound - Hydrocarbon derivative - Organic salt - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as organoheterosilanes. These are organosilicon compounds where the tetravalent silicon atom is linked to one or more heteroatoms. |
From ClassyFire