NPs Basic Information
|
Name |
7,7,9,9,11,11-Hexamethyl-3,6,8,10,12,15-hexaoxa-7,9,11-trisilaheptadecane
|
| Molecular Formula | C14H36O6Si3 | |
| IUPAC Name* |
bis[[2-ethoxyethoxy(dimethyl)silyl]oxy]-dimethylsilane
|
|
| SMILES |
CCOCCO[Si](C)(C)O[Si](C)(C)O[Si](C)(C)OCCOCC
|
|
| InChI |
InChI=1S/C14H36O6Si3/c1-9-15-11-13-17-21(3,4)19-23(7,8)20-22(5,6)18-14-12-16-10-2/h9-14H2,1-8H3
|
|
| InChIKey |
TUXFBCQKAFVQCP-UHFFFAOYSA-N
|
|
| Synonyms |
7,7,9,9,11,11-Hexamethyl-3,6,8,10,12,15-hexaoxa-7,9,11-trisilaheptadecane
|
|
| CAS | NA | |
| PubChem CID | 91733917 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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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: | 384.69 | ALogp: | 3.2 |
| HBD: | 0 | HBA: | 6 |
| Rotatable Bonds: | 14 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 55.4 | Aromatic Rings: | 0 |
| Heavy Atoms: | 23 | QED Weighted: | 0.333 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.305 | MDCK Permeability: | 0.00003820 |
| Pgp-inhibitor: | 0.722 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.001 | 20% Bioavailability (F20%): | 0.735 |
| 30% Bioavailability (F30%): | 0.065 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0 | Plasma Protein Binding (PPB): | 98.76% |
| Volume Distribution (VD): | 1.187 | Fu: | 3.46% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.286 | CYP1A2-substrate: | 0.926 |
| CYP2C19-inhibitor: | 0.64 | CYP2C19-substrate: | 0.873 |
| CYP2C9-inhibitor: | 0.307 | CYP2C9-substrate: | 0.68 |
| CYP2D6-inhibitor: | 0.023 | CYP2D6-substrate: | 0.359 |
| CYP3A4-inhibitor: | 0.087 | CYP3A4-substrate: | 0.119 |
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ADMET: Excretion
| Clearance (CL): | 3.529 | Half-life (T1/2): | 0.57 |
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ADMET: Toxicity
| hERG Blockers: | 0.813 | Human Hepatotoxicity (H-HT): | 0.019 |
| Drug-inuced Liver Injury (DILI): | 0.01 | AMES Toxicity: | 0.067 |
| Rat Oral Acute Toxicity: | 0.001 | Maximum Recommended Daily Dose: | 0.026 |
| Skin Sensitization: | 0.719 | Carcinogencity: | 0.034 |
| Eye Corrosion: | 0.991 | Eye Irritation: | 0.985 |
| Respiratory Toxicity: | 0.046 |
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*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 | ||
| ENC003082 |  |
0.342 | D0U8AT |  |
0.174 | ||
| ENC001785 |  |
0.341 | D0Q7ZQ |  |
0.165 | ||
| ENC001784 |  |
0.320 | D0K3LW |  |
0.156 | ||
| ENC000373 |  |
0.307 | D05SJW |  |
0.156 | ||
| ENC001783 |  |
0.290 | D09CGE |  |
0.151 | ||
| ENC000530 |  |
0.258 | D09VBC |  |
0.150 | ||
| ENC000569 |  |
0.253 | D0K3ZR |  |
0.147 | ||
| ENC000605 |  |
0.250 | D0Q7ZG |  |
0.144 | ||
| ENC000269 |  |
0.243 | D0N6CR |  |
0.144 | ||
| ENC001404 |  |
0.236 | D0Q2ES |  |
0.143 | ||