NPs Basic Information
|
Name |
Di(tert-butyl)(hexadecyloxy)silane
|
| Molecular Formula | C24H51OSi | |
| IUPAC Name* |
NA
|
|
| SMILES |
CCCCCCCCCCCCCCCCO[Si](C(C)(C)C)C(C)(C)C
|
|
| InChI |
InChI=1S/C24H51OSi/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-26(23(2,3)4)24(5,6)7/h8-22H2,1-7H3
|
|
| InChIKey |
LFLKMEVMTYOAKW-UHFFFAOYSA-N
|
|
| Synonyms |
Di(tert-butyl)(hexadecyloxy)silane #
|
|
| CAS | NA | |
| PubChem CID | 6328912 | |
| 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: | 383.7 | ALogp: | 9.1 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 18 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 9.2 | Aromatic Rings: | 0 |
| Heavy Atoms: | 26 | QED Weighted: | 0.168 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.833 | MDCK Permeability: | 0.00000565 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.912 |
| 30% Bioavailability (F30%): | 0.983 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.158 | Plasma Protein Binding (PPB): | 100.78% |
| Volume Distribution (VD): | 4.612 | Fu: | 1.74% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.076 | CYP1A2-substrate: | 0.477 |
| CYP2C19-inhibitor: | 0.424 | CYP2C19-substrate: | 0.294 |
| CYP2C9-inhibitor: | 0.086 | CYP2C9-substrate: | 0.939 |
| CYP2D6-inhibitor: | 0.208 | CYP2D6-substrate: | 0.027 |
| CYP3A4-inhibitor: | 0.366 | CYP3A4-substrate: | 0.101 |
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ADMET: Excretion
| Clearance (CL): | 5.414 | Half-life (T1/2): | 0.075 |
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ADMET: Toxicity
| hERG Blockers: | 0.153 | Human Hepatotoxicity (H-HT): | 0.031 |
| Drug-inuced Liver Injury (DILI): | 0.16 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.269 | Maximum Recommended Daily Dose: | 0.025 |
| Skin Sensitization: | 0.904 | Carcinogencity: | 0.051 |
| Eye Corrosion: | 0.998 | Eye Irritation: | 0.93 |
| Respiratory Toxicity: | 0.686 |
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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 | ||
| ENC000424 |  |
0.600 | D00FGR |  |
0.521 | ||
| ENC000427 |  |
0.600 | D0Z5SM |  |
0.488 | ||
| ENC000488 |  |
0.582 | D07ILQ |  |
0.472 | ||
| ENC000082 |  |
0.579 | D00AOJ |  |
0.468 | ||
| ENC000380 |  |
0.579 | D05ATI |  |
0.422 | ||
| ENC000400 |  |
0.577 | D0O1PH |  |
0.356 | ||
| ENC000496 |  |
0.561 | D05QNO |  |
0.337 | ||
| ENC000379 |  |
0.560 | D0T9TJ |  |
0.331 | ||
| ENC000283 |  |
0.557 | D00STJ |  |
0.312 | ||
| ENC000486 |  |
0.557 | D00MLW |  |
0.292 | ||