vinyltrimethoxysilane
General Information
| Mainterm | vinyltrimethoxysilane |
| CAS Reg.No.(or other ID) | 2768-02-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 76004 |
| IUPAC Name | ethenyl(trimethoxy)silane |
| InChI | InChI=1S/C5H12O3Si/c1-5-9(6-2,7-3)8-4/h5H,1H2,2-4H3 |
| InChI Key | NKSJNEHGWDZZQF-UHFFFAOYSA-N |
| Canonical SMILES | CO[Si](C=C)(OC)OC |
| Molecular Formula | C5H12O3Si |
| Wikipedia | vinyltrimethoxysilane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 148.233 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 81.9 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g M 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 A A A A A A A A A A A A A A A A A G h A A A E A A A A C A I A J C A A A A A A C 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 | 148.056 |
| Exact Mass | 148.056 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9546 |
| Human Intestinal Absorption | HIA+ | 0.9848 |
| Caco-2 Permeability | Caco2+ | 0.5103 |
| P-glycoprotein Substrate | Non-substrate | 0.8241 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8336 |
| Non-inhibitor | 0.9380 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9441 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6113 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8505 |
| CYP450 2D6 Substrate | Non-substrate | 0.8585 |
| CYP450 3A4 Substrate | Non-substrate | 0.5886 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8502 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8739 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9382 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7740 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8888 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8857 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8906 |
| Non-inhibitor | 0.9626 | |
| AMES Toxicity | Non AMES toxic | 0.7983 |
| Carcinogens | Carcinogens | 0.7676 |
| Fish Toxicity | High FHMT | 0.8221 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6184 |
| Honey Bee Toxicity | High HBT | 0.9225 |
| Biodegradation | Not ready biodegradable | 0.9657 |
| Acute Oral Toxicity | III | 0.6897 |
| Carcinogenicity (Three-class) | Non-required | 0.4680 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5145 | LogS |
| Caco-2 Permeability | 0.9572 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1474 | LD50, mol/kg |
| Fish Toxicity | 1.3644 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4752 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organometallic compounds |
| Class | Organometalloid compounds |
| Subclass | Organosilicon compounds |
| Intermediate Tree Nodes | Alkoxysilanes |
| Direct Parent | Trialkoxysilanes |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Trialkoxysilane - Silyl ether - Organoheterosilane - Organic metalloid salt - Organic oxygen compound - Hydrocarbon derivative - Organic salt - Organooxygen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as trialkoxysilanes. These are organosilicon compounds with the general formula RO[Si](R')(OR'')OR''' (R-R''' = aliphatic organyl group). |
From ClassyFire