NPs Basic Information
|
Name |
Silane, dimethyl(2-methoxyethoxy)hexyloxy-
|
| Molecular Formula | C11H26O3Si | |
| IUPAC Name* |
hexoxy-(2-methoxyethoxy)-dimethylsilane
|
|
| SMILES |
CCCCCCO[Si](C)(C)OCCOC
|
|
| InChI |
InChI=1S/C11H26O3Si/c1-5-6-7-8-9-13-15(3,4)14-11-10-12-2/h5-11H2,1-4H3
|
|
| InChIKey |
JUCYNLOLWTXLED-UHFFFAOYSA-N
|
|
| Synonyms |
Silane, dimethyl(2-methoxyethoxy)hexyloxy-
|
|
| CAS | NA | |
| PubChem CID | 91735446 | |
| 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: | 234.41 | ALogp: | 2.9 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 10 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 27.7 | Aromatic Rings: | 0 |
| Heavy Atoms: | 15 | QED Weighted: | 0.426 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.27 | MDCK Permeability: | 0.00002640 |
| Pgp-inhibitor: | 0.164 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.298 |
| 30% Bioavailability (F30%): | 0.01 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.013 | Plasma Protein Binding (PPB): | 95.86% |
| Volume Distribution (VD): | 0.837 | Fu: | 1.61% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.442 | CYP1A2-substrate: | 0.937 |
| CYP2C19-inhibitor: | 0.506 | CYP2C19-substrate: | 0.864 |
| CYP2C9-inhibitor: | 0.218 | CYP2C9-substrate: | 0.675 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.283 |
| CYP3A4-inhibitor: | 0.042 | CYP3A4-substrate: | 0.163 |
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ADMET: Excretion
| Clearance (CL): | 5.48 | Half-life (T1/2): | 0.394 |
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ADMET: Toxicity
| hERG Blockers: | 0.356 | Human Hepatotoxicity (H-HT): | 0.037 |
| Drug-inuced Liver Injury (DILI): | 0.025 | AMES Toxicity: | 0.15 |
| Rat Oral Acute Toxicity: | 0.009 | Maximum Recommended Daily Dose: | 0.03 |
| Skin Sensitization: | 0.814 | Carcinogencity: | 0.134 |
| Eye Corrosion: | 0.996 | Eye Irritation: | 0.992 |
| Respiratory Toxicity: | 0.136 |
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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 | ||
| ENC000855 |  |
0.438 | D0AY9Q |  |
0.297 | ||
| ENC001177 |  |
0.404 | D01QLH |  |
0.286 | ||
| ENC001178 |  |
0.400 | D05ATI |  |
0.275 | ||
| ENC001796 |  |
0.379 | D00FGR |  |
0.261 | ||
| ENC000897 |  |
0.375 | D0Z5SM |  |
0.250 | ||
| ENC000778 |  |
0.375 | D0UF9W |  |
0.216 | ||
| ENC001314 |  |
0.373 | D0H2SY |  |
0.214 | ||
| ENC000279 |  |
0.368 | D0K8CI |  |
0.205 | ||
| ENC000854 |  |
0.368 | D07SUG |  |
0.203 | ||
| ENC000268 |  |
0.358 | D05QNO |  |
0.203 | ||