NPs Basic Information
|
Name |
Trimethyl(1-methylbutoxy)silane
|
| Molecular Formula | C8H20OSi | |
| IUPAC Name* |
trimethyl(pentan-2-yloxy)silane
|
|
| SMILES |
CCCC(C)O[Si](C)(C)C
|
|
| InChI |
InChI=1S/C8H20OSi/c1-6-7-8(2)9-10(3,4)5/h8H,6-7H2,1-5H3
|
|
| InChIKey |
GRSPKXMQYAOQBM-UHFFFAOYSA-N
|
|
| Synonyms |
Trimethyl(1-methylbutoxy)silane; trimethyl(pentan-2-yloxy)silane; 1825-67-8; 2-(Trimethylsilyloxy)pentane; 2-Pentanol, TMS derivative; Silane, trimethyl(1-methylbutoxy)-; SCHEMBL15702155; 2-Pentanol, trimethylsilyl ether; DTXSID50339034; 1-Methylbutyl trimethylsilyl ether #
|
|
| CAS | 1825-67-8 | |
| PubChem CID | 552847 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 160.33 | ALogp: | 3.0 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 9.2 | Aromatic Rings: | 0 |
| Heavy Atoms: | 10 | QED Weighted: | 0.568 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.493 | MDCK Permeability: | 0.00002100 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.017 |
| 30% Bioavailability (F30%): | 0.034 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.058 | Plasma Protein Binding (PPB): | 96.57% |
| Volume Distribution (VD): | 1.797 | Fu: | 2.99% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.829 | CYP1A2-substrate: | 0.94 |
| CYP2C19-inhibitor: | 0.138 | CYP2C19-substrate: | 0.946 |
| CYP2C9-inhibitor: | 0.048 | CYP2C9-substrate: | 0.803 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.811 |
| CYP3A4-inhibitor: | 0.019 | CYP3A4-substrate: | 0.312 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 3.926 | Half-life (T1/2): | 0.57 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.111 |
| Drug-inuced Liver Injury (DILI): | 0.046 | AMES Toxicity: | 0.021 |
| Rat Oral Acute Toxicity: | 0.003 | Maximum Recommended Daily Dose: | 0.033 |
| Skin Sensitization: | 0.375 | Carcinogencity: | 0.09 |
| Eye Corrosion: | 0.996 | Eye Irritation: | 0.987 |
| Respiratory Toxicity: | 0.532 |
——————————————————————————————————————————
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC001330 |  |
0.436 | D0ZK8H |  |
0.250 | ||
| ENC005689 |  |
0.333 | D04MWJ |  |
0.238 | ||
| ENC000505 |  |
0.333 | D0M1PQ |  |
0.214 | ||
| ENC000849 |  |
0.308 | D0Y3KG |  |
0.214 | ||
| ENC000506 |  |
0.289 | D07ZTO |  |
0.209 | ||
| ENC001314 |  |
0.286 | D0F0YZ |  |
0.196 | ||
| ENC001208 |  |
0.286 | D00MYT |  |
0.196 | ||
| ENC000903 |  |
0.275 | D0U3IG |  |
0.182 | ||
| ENC001199 |  |
0.273 | D05PLH |  |
0.180 | ||
| ENC000580 |  |
0.268 | D07CNL |  |
0.174 | ||