NPs Basic Information
|
Name |
Margaric acid, dimethyl(pentafluorophenyl)silyl ester
|
| Molecular Formula | C25H39F5O2Si | |
| IUPAC Name* |
[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl] heptadecanoate
|
|
| SMILES |
CCCCCCCCCCCCCCCCC(=O)O[Si](C)(C)C1=C(C(=C(C(=C1F)F)F)F)F
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|
| InChI |
InChI=1S/C25H39F5O2Si/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(31)32-33(2,3)25-23(29)21(27)20(26)22(28)24(25)30/h4-18H2,1-3H3
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|
| InChIKey |
FGPPYVRAFOGDLK-UHFFFAOYSA-N
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|
| Synonyms |
Margaric acid, dimethyl(pentafluorophenyl)silyl ester
|
|
| CAS | NA | |
| PubChem CID | 6426579 | |
| 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: | 494.7 | ALogp: | 8.2 |
| HBD: | 0 | HBA: | 7 |
| Rotatable Bonds: | 18 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 1 |
| Heavy Atoms: | 33 | QED Weighted: | 0.067 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.949 | MDCK Permeability: | 0.00000964 |
| Pgp-inhibitor: | 0.739 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.001 | 20% Bioavailability (F20%): | 0.018 |
| 30% Bioavailability (F30%): | 0.59 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.005 | Plasma Protein Binding (PPB): | 100.47% |
| Volume Distribution (VD): | 6.351 | Fu: | 0.18% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.139 | CYP1A2-substrate: | 0.195 |
| CYP2C19-inhibitor: | 0.385 | CYP2C19-substrate: | 0.103 |
| CYP2C9-inhibitor: | 0.443 | CYP2C9-substrate: | 0.995 |
| CYP2D6-inhibitor: | 0.013 | CYP2D6-substrate: | 0.03 |
| CYP3A4-inhibitor: | 0.242 | CYP3A4-substrate: | 0.032 |
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ADMET: Excretion
| Clearance (CL): | 3.651 | Half-life (T1/2): | 0.027 |
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ADMET: Toxicity
| hERG Blockers: | 0.033 | Human Hepatotoxicity (H-HT): | 0.15 |
| Drug-inuced Liver Injury (DILI): | 0.467 | AMES Toxicity: | 0.017 |
| Rat Oral Acute Toxicity: | 0.298 | Maximum Recommended Daily Dose: | 0.665 |
| Skin Sensitization: | 0.951 | Carcinogencity: | 0.073 |
| Eye Corrosion: | 0.961 | Eye Irritation: | 0.987 |
| Respiratory Toxicity: | 0.628 |
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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 | ||
| ENC000496 |  |
0.564 | D07ILQ |  |
0.456 | ||
| ENC000575 |  |
0.546 | D00FGR |  |
0.410 | ||
| ENC000280 |  |
0.546 | D00AOJ |  |
0.389 | ||
| ENC000271 |  |
0.532 | D0Z5SM |  |
0.385 | ||
| ENC000419 |  |
0.531 | D0O1PH |  |
0.357 | ||
| ENC000497 |  |
0.530 | D00STJ |  |
0.333 | ||
| ENC000258 |  |
0.530 | D05ATI |  |
0.330 | ||
| ENC000316 |  |
0.520 | D00MLW |  |
0.318 | ||
| ENC000356 |  |
0.516 | D0T9TJ |  |
0.315 | ||
| ENC000474 |  |
0.515 | D0P1RL |  |
0.298 | ||