NPs Basic Information
|
Name |
Decanoic acid, 10-fluoro-, trimethylsilyl ester
|
| Molecular Formula | C13H27FO2Si | |
| IUPAC Name* |
trimethylsilyl 10-fluorodecanoate
|
|
| SMILES |
C[Si](C)(C)OC(=O)CCCCCCCCCF
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|
| InChI |
InChI=1S/C13H27FO2Si/c1-17(2,3)16-13(15)11-9-7-5-4-6-8-10-12-14/h4-12H2,1-3H3
|
|
| InChIKey |
ZKEFHEPTDDQJPV-UHFFFAOYSA-N
|
|
| Synonyms |
Decanoic acid, 10-fluoro-, trimethylsilyl ester; 26305-85-1; Trimethylsilyl 10-fluorodecanoate #; 10-Fluorodecanoic acid trimethylsilyl ester
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|
| CAS | NA | |
| PubChem CID | 552839 | |
| 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: | 262.44 | ALogp: | 4.5 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 11 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 17 | QED Weighted: | 0.411 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.744 | MDCK Permeability: | 0.00004170 |
| Pgp-inhibitor: | 0.982 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.845 |
| 30% Bioavailability (F30%): | 0.956 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.102 | Plasma Protein Binding (PPB): | 98.59% |
| Volume Distribution (VD): | 2.7 | Fu: | 1.00% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.953 | CYP1A2-substrate: | 0.847 |
| CYP2C19-inhibitor: | 0.289 | CYP2C19-substrate: | 0.634 |
| CYP2C9-inhibitor: | 0.535 | CYP2C9-substrate: | 0.925 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.146 |
| CYP3A4-inhibitor: | 0.171 | CYP3A4-substrate: | 0.092 |
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ADMET: Excretion
| Clearance (CL): | 3.869 | Half-life (T1/2): | 0.49 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.126 |
| Drug-inuced Liver Injury (DILI): | 0.043 | AMES Toxicity: | 0.05 |
| Rat Oral Acute Toxicity: | 0.247 | Maximum Recommended Daily Dose: | 0.121 |
| Skin Sensitization: | 0.829 | Carcinogencity: | 0.587 |
| Eye Corrosion: | 0.979 | Eye Irritation: | 0.948 |
| Respiratory Toxicity: | 0.978 |
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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 | ||
| ENC000260 |  |
0.544 | D0Z5BC |  |
0.390 | ||
| ENC000249 |  |
0.519 | D0G2KD |  |
0.367 | ||
| ENC000556 |  |
0.519 | D0Y8DP |  |
0.359 | ||
| ENC000248 |  |
0.518 | D05ATI |  |
0.348 | ||
| ENC000495 |  |
0.517 | D05QNO |  |
0.343 | ||
| ENC000549 |  |
0.500 | D07ILQ |  |
0.342 | ||
| ENC001519 |  |
0.500 | D0E4WR |  |
0.328 | ||
| ENC001274 |  |
0.500 | D0O1PH |  |
0.318 | ||
| ENC000604 |  |
0.492 | D0Z5SM |  |
0.316 | ||
| ENC000399 |  |
0.491 | D03ZJE |  |
0.313 | ||