Silanol
General Information
| Mainterm | Silanol |
| CAS Reg.No.(or other ID) | 70131-67-8 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6327522 |
| IUPAC Name | hydroxysilicon |
| InChI | InChI=1S/HOSi/c1-2/h1H |
| InChI Key | XQSFXFQDJCDXDT-UHFFFAOYSA-N |
| Canonical SMILES | O[Si] |
| Molecular Formula | HOSi |
| Wikipedia | silanol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 45.092 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 2.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Q A A 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 A A A A A A A A A A A A A A A A A A A A A C 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 A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 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 | 20.2 |
| Monoisotopic Mass | 44.98 |
| Exact Mass | 44.98 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 2 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9801 |
| Human Intestinal Absorption | HIA+ | 0.8579 |
| Caco-2 Permeability | Caco2+ | 0.6016 |
| P-glycoprotein Substrate | Non-substrate | 0.8967 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9786 |
| Non-inhibitor | 0.9958 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9323 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4409 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8369 |
| CYP450 2D6 Substrate | Non-substrate | 0.8956 |
| CYP450 3A4 Substrate | Non-substrate | 0.8068 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8289 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9269 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9251 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9119 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9735 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9357 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8986 |
| Non-inhibitor | 0.9692 | |
| AMES Toxicity | AMES toxic | 0.5337 |
| Carcinogens | Carcinogens | 0.7429 |
| Fish Toxicity | Low FHMT | 0.8536 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6981 |
| Honey Bee Toxicity | High HBT | 0.7713 |
| Biodegradation | Ready biodegradable | 0.5826 |
| Acute Oral Toxicity | II | 0.6401 |
| Carcinogenicity (Three-class) | Non-required | 0.6106 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.0275 | LogS |
| Caco-2 Permeability | 1.0971 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2167 | LD50, mol/kg |
| Fish Toxicity | 1.8895 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.1606 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Inorganic compounds |
|---|---|
| Superclass | Mixed metal/non-metal compounds |
| Class | Miscellaneous mixed metal/non-metals |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Miscellaneous mixed metal/non-metals |
| Alternative Parents |
|
| Molecular Framework | Not available |
| Substituents | Miscellaneous mixed metal/non-metal - Inorganic metalloid salt |
| Description | This compound belongs to the class of inorganic compounds known as miscellaneous mixed metal/non-metals. These are inorganic compounds containing non-metal as well as metal atoms but not belonging to afore mentioned classes. |
From ClassyFire