Trimethoxysilane
General Information
| Mainterm | Trimethoxysilane |
| CAS Reg.No.(or other ID) | 2487-90-3 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6327428 |
| IUPAC Name | trimethoxysilicon |
| InChI | InChI=1S/C3H9O3Si/c1-4-7(5-2)6-3/h1-3H3 |
| InChI Key | PZJJKWKADRNWSW-UHFFFAOYSA-N |
| Canonical SMILES | CO[Si](OC)OC |
| Molecular Formula | C3H9O3Si |
| Wikipedia | trimethoxysilane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 121.187 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 31.7 |
| CACTVS Substructure Key Fingerprint | A A A D c c B A 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 E g A A A E A A A A A A A A I 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 | 27.7 |
| Monoisotopic Mass | 121.032 |
| Exact Mass | 121.032 |
| 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+ | 0.9559 |
| Human Intestinal Absorption | HIA+ | 0.9938 |
| Caco-2 Permeability | Caco2+ | 0.5132 |
| P-glycoprotein Substrate | Non-substrate | 0.8620 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9119 |
| Non-inhibitor | 0.9710 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9433 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6974 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8464 |
| CYP450 2D6 Substrate | Non-substrate | 0.8574 |
| CYP450 3A4 Substrate | Non-substrate | 0.6341 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8832 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9120 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9459 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8702 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9749 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9251 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8127 |
| Non-inhibitor | 0.9615 | |
| AMES Toxicity | Non AMES toxic | 0.6641 |
| Carcinogens | Carcinogens | 0.7659 |
| Fish Toxicity | Low FHMT | 0.7076 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8663 |
| Honey Bee Toxicity | High HBT | 0.9055 |
| Biodegradation | Not ready biodegradable | 0.7210 |
| Acute Oral Toxicity | III | 0.7076 |
| Carcinogenicity (Three-class) | Warning | 0.5050 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.7942 | LogS |
| Caco-2 Permeability | 0.9608 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7289 | LD50, mol/kg |
| Fish Toxicity | 2.2790 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.2835 | 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 | Alkoxysilanes |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alkoxysilane - 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 alkoxysilanes. These are organosilicon compounds with the general formula RO[Si](OR')(R'')(R''') (R,R' = organyl; R'',R''' = any atom). |
From ClassyFire