NPs Basic Information
|
Name |
Allyloxydi(tert-butyl)silane
|
| Molecular Formula | C11H23OSi | |
| IUPAC Name* |
NA
|
|
| SMILES |
CC(C)(C)[Si](C(C)(C)C)OCC=C
|
|
| InChI |
InChI=1S/C11H23OSi/c1-8-9-12-13(10(2,3)4)11(5,6)7/h8H,1,9H2,2-7H3
|
|
| InChIKey |
UGNRBHVOKSXZTF-UHFFFAOYSA-N
|
|
| Synonyms |
Allyloxydi(tert-butyl)silane; allyloxydi(t-butyl)silane; SCHEMBL6063591
|
|
| CAS | NA | |
| PubChem CID | 6328892 | |
| 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: | 199.38 | ALogp: | 3.8 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 9.2 | Aromatic Rings: | 0 |
| Heavy Atoms: | 13 | QED Weighted: | 0.481 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.522 | MDCK Permeability: | 0.00001420 |
| Pgp-inhibitor: | 0.039 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.678 |
| 30% Bioavailability (F30%): | 0.169 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.812 | Plasma Protein Binding (PPB): | 90.49% |
| Volume Distribution (VD): | 1.557 | Fu: | 5.14% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.346 | CYP1A2-substrate: | 0.848 |
| CYP2C19-inhibitor: | 0.3 | CYP2C19-substrate: | 0.912 |
| CYP2C9-inhibitor: | 0.234 | CYP2C9-substrate: | 0.451 |
| CYP2D6-inhibitor: | 0.442 | CYP2D6-substrate: | 0.833 |
| CYP3A4-inhibitor: | 0.271 | CYP3A4-substrate: | 0.353 |
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ADMET: Excretion
| Clearance (CL): | 8.105 | Half-life (T1/2): | 0.878 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.028 |
| Drug-inuced Liver Injury (DILI): | 0.045 | AMES Toxicity: | 0.027 |
| Rat Oral Acute Toxicity: | 0.578 | Maximum Recommended Daily Dose: | 0.032 |
| Skin Sensitization: | 0.253 | Carcinogencity: | 0.869 |
| Eye Corrosion: | 0.997 | Eye Irritation: | 0.995 |
| Respiratory Toxicity: | 0.896 |
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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 | ||
| ENC001786 |  |
0.480 | D01JFT |  |
0.198 | ||
| ENC001782 |  |
0.304 | D00NJL |  |
0.157 | ||
| ENC000562 |  |
0.300 | D0FM2P |  |
0.149 | ||
| ENC000898 |  |
0.259 | D0ML1F |  |
0.148 | ||
| ENC005113 |  |
0.250 | D0W7WC |  |
0.146 | ||
| ENC000185 |  |
0.250 | D0Y4DY |  |
0.141 | ||
| ENC000708 |  |
0.250 | D09EBS |  |
0.137 | ||
| ENC000695 |  |
0.250 | D07XYV |  |
0.136 | ||
| ENC000611 |  |
0.250 | D02LTL |  |
0.136 | ||
| ENC000811 |  |
0.250 | D0W0BF |  |
0.136 | ||