NPs Basic Information
|
Name |
[4-[(Trimethylsilyl)oxy]-3-methoxyphenyl](ethoxy)acetic acid ethyl ester
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| Molecular Formula | C16H26O5Si | |
| IUPAC Name* |
ethyl 2-ethoxy-2-(3-methoxy-4-trimethylsilyloxyphenyl)acetate
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|
| SMILES |
CCOC(C1=CC(=C(C=C1)O[Si](C)(C)C)OC)C(=O)OCC
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| InChI |
InChI=1S/C16H26O5Si/c1-7-19-15(16(17)20-8-2)12-9-10-13(14(11-12)18-3)21-22(4,5)6/h9-11,15H,7-8H2,1-6H3
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| InChIKey |
QDWRODCUQNALSH-UHFFFAOYSA-N
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| Synonyms |
1-(4-Hydroxy-3-methoxyphenyl)-1-ethoxyacetic acid, ethyl ester, TMS; Ethyl ethoxy(3-methoxy-4-[(trimethylsilyl)oxy]phenyl)acetate #; [4-[(Trimethylsilyl)oxy]-3-methoxyphenyl](ethoxy)acetic acid ethyl ester; 1-(4-Hydroxy-3-methoxyphenyl)-1-ethoxyacetic acid ethyl ester, O-trimethylsilyl
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| CAS | NA | |
| PubChem CID | 620010 | |
| 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: | 326.46 | ALogp: | 3.5 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 54.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 22 | QED Weighted: | 0.527 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.547 | MDCK Permeability: | 0.00002390 |
| Pgp-inhibitor: | 0.151 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.045 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.206 | Plasma Protein Binding (PPB): | 96.20% |
| Volume Distribution (VD): | 1.554 | Fu: | 3.69% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.848 | CYP1A2-substrate: | 0.97 |
| CYP2C19-inhibitor: | 0.293 | CYP2C19-substrate: | 0.891 |
| CYP2C9-inhibitor: | 0.099 | CYP2C9-substrate: | 0.686 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.643 |
| CYP3A4-inhibitor: | 0.062 | CYP3A4-substrate: | 0.652 |
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ADMET: Excretion
| Clearance (CL): | 2.795 | Half-life (T1/2): | 0.245 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.023 |
| Drug-inuced Liver Injury (DILI): | 0.305 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.003 | Maximum Recommended Daily Dose: | 0.021 |
| Skin Sensitization: | 0.191 | Carcinogencity: | 0.033 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.474 |
| Respiratory Toxicity: | 0.1 |
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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 | ||
| ENC001182 |  |
0.476 | D0VU8Q |  |
0.292 | ||
| ENC001363 |  |
0.378 | D01JFT |  |
0.292 | ||
| ENC000499 |  |
0.366 | D02XJY |  |
0.286 | ||
| ENC000478 |  |
0.343 | D02LCR |  |
0.283 | ||
| ENC001149 |  |
0.341 | D07ESC |  |
0.281 | ||
| ENC001123 |  |
0.341 | D0U9QU |  |
0.280 | ||
| ENC000712 |  |
0.324 | D0K2TB |  |
0.278 | ||
| ENC004219 |  |
0.290 | D0FN7J |  |
0.277 | ||
| ENC000501 |  |
0.290 | D00HDU |  |
0.272 | ||
| ENC000785 |  |
0.289 | D0K3LW |  |
0.267 | ||