NPs Basic Information
|
Name |
1-Ethyl-1-heptyloxy-1-silacyclohexane
|
| Molecular Formula | C14H30OSi | |
| IUPAC Name* |
1-ethyl-1-heptoxysilinane
|
|
| SMILES |
CCCCCCCO[Si]1(CCCCC1)CC
|
|
| InChI |
InChI=1S/C14H30OSi/c1-3-5-6-7-9-12-15-16(4-2)13-10-8-11-14-16/h3-14H2,1-2H3
|
|
| InChIKey |
PKYSCKBPESWZCV-UHFFFAOYSA-N
|
|
| Synonyms |
1-Ethyl-1-heptyloxy-1-silacyclohexane; 1-Ethyl-1-(heptyloxy)silinane #
|
|
| CAS | NA | |
| PubChem CID | 611532 | |
| 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: | 242.47 | ALogp: | 5.1 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 9.2 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.407 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.672 | MDCK Permeability: | 0.00002380 |
| Pgp-inhibitor: | 0.037 | Pgp-substrate: | 0.567 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.159 |
| 30% Bioavailability (F30%): | 0.013 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.064 | Plasma Protein Binding (PPB): | 99.30% |
| Volume Distribution (VD): | 2.106 | Fu: | 1.26% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.716 | CYP1A2-substrate: | 0.55 |
| CYP2C19-inhibitor: | 0.216 | CYP2C19-substrate: | 0.416 |
| CYP2C9-inhibitor: | 0.269 | CYP2C9-substrate: | 0.488 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.043 |
| CYP3A4-inhibitor: | 0.036 | CYP3A4-substrate: | 0.02 |
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ADMET: Excretion
| Clearance (CL): | 5.365 | Half-life (T1/2): | 0.134 |
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ADMET: Toxicity
| hERG Blockers: | 0.028 | Human Hepatotoxicity (H-HT): | 0.029 |
| Drug-inuced Liver Injury (DILI): | 0.021 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.001 | Maximum Recommended Daily Dose: | 0.926 |
| Skin Sensitization: | 0.923 | Carcinogencity: | 0.364 |
| Eye Corrosion: | 0.985 | Eye Irritation: | 0.975 |
| Respiratory Toxicity: | 0.876 |
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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 | ||
| ENC001391 |  |
0.492 | D05ATI |  |
0.292 | ||
| ENC001167 |  |
0.438 | D0AY9Q |  |
0.275 | ||
| ENC000855 |  |
0.396 | D0Z5SM |  |
0.266 | ||
| ENC000261 |  |
0.392 | D01QLH |  |
0.259 | ||
| ENC000897 |  |
0.392 | D0IX1A |  |
0.250 | ||
| ENC000854 |  |
0.383 | D04QLR |  |
0.244 | ||
| ENC000279 |  |
0.383 | D0XN8C |  |
0.235 | ||
| ENC000268 |  |
0.375 | D03ZJE |  |
0.235 | ||
| ENC000493 |  |
0.370 | D00FGR |  |
0.222 | ||
| ENC000797 |  |
0.357 | D01UUD |  |
0.221 | ||