NPs Basic Information
|
Name |
Tetradecyl pentanoate
|
| Molecular Formula | C19H38O2 | |
| IUPAC Name* |
tetradecyl pentanoate
|
|
| SMILES |
CCCCCCCCCCCCCCOC(=O)CCCC
|
|
| InChI |
InChI=1S/C19H38O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-21-19(20)17-6-4-2/h3-18H2,1-2H3
|
|
| InChIKey |
JUMMJAUPZPGTRV-UHFFFAOYSA-N
|
|
| Synonyms |
Tetradecyl pentanoate; Tetradecyl pentanoate #; SCHEMBL890022; Valeric acid, tetradecyl ester
|
|
| CAS | NA | |
| PubChem CID | 545398 | |
| 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: | 298.5 | ALogp: | 8.0 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 17 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 21 | QED Weighted: | 0.244 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.806 | MDCK Permeability: | 0.00001480 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.945 |
| 30% Bioavailability (F30%): | 0.999 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.109 | Plasma Protein Binding (PPB): | 97.38% |
| Volume Distribution (VD): | 2.27 | Fu: | 1.61% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.424 | CYP1A2-substrate: | 0.186 |
| CYP2C19-inhibitor: | 0.465 | CYP2C19-substrate: | 0.064 |
| CYP2C9-inhibitor: | 0.176 | CYP2C9-substrate: | 0.92 |
| CYP2D6-inhibitor: | 0.198 | CYP2D6-substrate: | 0.044 |
| CYP3A4-inhibitor: | 0.357 | CYP3A4-substrate: | 0.059 |
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ADMET: Excretion
| Clearance (CL): | 5.96 | Half-life (T1/2): | 0.216 |
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ADMET: Toxicity
| hERG Blockers: | 0.337 | Human Hepatotoxicity (H-HT): | 0.013 |
| Drug-inuced Liver Injury (DILI): | 0.209 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.037 | Maximum Recommended Daily Dose: | 0.012 |
| Skin Sensitization: | 0.956 | Carcinogencity: | 0.064 |
| Eye Corrosion: | 0.964 | Eye Irritation: | 0.971 |
| Respiratory Toxicity: | 0.874 |
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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 | ||
| ENC001218 |  |
0.881 | D07ILQ |  |
0.622 | ||
| ENC000419 |  |
0.800 | D0Z5SM |  |
0.583 | ||
| ENC000575 |  |
0.791 | D00FGR |  |
0.534 | ||
| ENC000765 |  |
0.776 | D05ATI |  |
0.507 | ||
| ENC000258 |  |
0.757 | D00AOJ |  |
0.494 | ||
| ENC001243 |  |
0.750 | D0O1PH |  |
0.482 | ||
| ENC000424 |  |
0.746 | D00MLW |  |
0.469 | ||
| ENC000271 |  |
0.727 | D0T9TJ |  |
0.423 | ||
| ENC000496 |  |
0.721 | D0AY9Q |  |
0.397 | ||
| ENC000601 |  |
0.718 | D0P1RL |  |
0.365 | ||