Hexamethyldisilazane
General Information
| Mainterm | Hexamethyldisilazane |
| CAS Reg.No.(or other ID) | 999-97-3 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 13838 |
| IUPAC Name | [dimethyl-(trimethylsilylamino)silyl]methane |
| InChI | InChI=1S/C6H19NSi2/c1-8(2,3)7-9(4,5)6/h7H,1-6H3 |
| InChI Key | FFUAGWLWBBFQJT-UHFFFAOYSA-N |
| Canonical SMILES | C[Si](C)(C)N[Si](C)(C)C |
| Molecular Formula | C6H19NSi2 |
| Wikipedia | hexamethyldisilazane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 161.395 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 76.2 |
| CACTVS Substructure Key Fingerprint | A A A D c e B i A 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 A A A A A A A A A A A A A A A A A E B A R A A A A A A A A A A B C A A A A A A 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 = = |
| Topological Polar Surface Area | 12.0 |
| Monoisotopic Mass | 161.106 |
| Exact Mass | 161.106 |
| 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+ | 0.9632 |
| Human Intestinal Absorption | HIA+ | 0.7347 |
| Caco-2 Permeability | Caco2+ | 0.5332 |
| P-glycoprotein Substrate | Non-substrate | 0.8070 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9533 |
| Non-inhibitor | 0.9923 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9266 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5078 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8071 |
| CYP450 2D6 Substrate | Non-substrate | 0.8090 |
| CYP450 3A4 Substrate | Non-substrate | 0.5900 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8174 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8612 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8855 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8194 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9303 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9285 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9420 |
| Non-inhibitor | 0.9287 | |
| AMES Toxicity | Non AMES toxic | 0.6150 |
| Carcinogens | Carcinogens | 0.6678 |
| Fish Toxicity | High FHMT | 0.6274 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9342 |
| Honey Bee Toxicity | High HBT | 0.6398 |
| Biodegradation | Not ready biodegradable | 0.9173 |
| Acute Oral Toxicity | III | 0.6414 |
| Carcinogenicity (Three-class) | Non-required | 0.5742 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.1269 | LogS |
| Caco-2 Permeability | 1.1743 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1876 | LD50, mol/kg |
| Fish Toxicity | 1.6755 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.9654 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organometallic compounds |
| Class | Organometalloid compounds |
| Subclass | Organosilicon compounds |
| Intermediate Tree Nodes | Organoheterosilanes |
| Direct Parent | Trialkylheterosilanes |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Trialkylheterosilane - N-silyl compound - Organic metalloid salt - Organic nitrogen compound - Hydrocarbon derivative - Organic salt - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as trialkylheterosilanes. These are organoheterosilanes, bearing a silicon atom linked to three alkyl groups and one heteroatom. |
From ClassyFire