METHYLATED SILICA
General Information
| Mainterm | METHYLATED SILICA |
| FEMA Number | 3185 |
| CAS Reg.No.(or other ID) | 681-84-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 12682 |
| IUPAC Name | tetramethyl silicate |
| InChI | InChI=1S/C4H12O4Si/c1-5-9(6-2,7-3)8-4/h1-4H3 |
| InChI Key | LFQCEHFDDXELDD-UHFFFAOYSA-N |
| Canonical SMILES | CO[Si](OC)(OC)OC |
| Molecular Formula | C4H12O4Si |
| Wikipedia | tetramethyl silicate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 152.221 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Complexity | 55.5 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g O 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 | 36.9 |
| Monoisotopic Mass | 152.05 |
| Exact Mass | 152.05 |
| 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+ | 0.9525 |
| Human Intestinal Absorption | HIA+ | 0.9578 |
| Caco-2 Permeability | Caco2- | 0.5278 |
| P-glycoprotein Substrate | Non-substrate | 0.8400 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9219 |
| Non-inhibitor | 0.9598 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9506 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6934 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8478 |
| CYP450 2D6 Substrate | Non-substrate | 0.8611 |
| CYP450 3A4 Substrate | Non-substrate | 0.5868 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9116 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8967 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9465 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8383 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9408 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9294 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9177 |
| Non-inhibitor | 0.9592 | |
| AMES Toxicity | Non AMES toxic | 0.7571 |
| Carcinogens | Carcinogens | 0.7355 |
| Fish Toxicity | Low FHMT | 0.6913 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8708 |
| Honey Bee Toxicity | High HBT | 0.9118 |
| Biodegradation | Not ready biodegradable | 0.8693 |
| Acute Oral Toxicity | III | 0.7406 |
| Carcinogenicity (Three-class) | Non-required | 0.5540 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.9950 | LogS |
| Caco-2 Permeability | 0.6657 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9795 | LD50, mol/kg |
| Fish Toxicity | 1.8722 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.0226 | 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 silicate - 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