NPs Basic Information
|
Name |
L-Proline, N-valeryl-, tetradecyl ester
|
| Molecular Formula | C24H45NO3 | |
| IUPAC Name* |
tetradecyl 1-pentanoylpyrrolidine-2-carboxylate
|
|
| SMILES |
CCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)CCCC
|
|
| InChI |
InChI=1S/C24H45NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-28-24(27)22-18-17-20-25(22)23(26)19-6-4-2/h22H,3-21H2,1-2H3
|
|
| InChIKey |
DEZQILJMZVXCJQ-UHFFFAOYSA-N
|
|
| Synonyms |
L-Proline, N-valeryl-, tetradecyl ester
|
|
| CAS | NA | |
| PubChem CID | 91695471 | |
| 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: | 395.6 | ALogp: | 8.2 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 18 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 46.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 28 | QED Weighted: | 0.212 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.884 | MDCK Permeability: | 0.00001770 |
| Pgp-inhibitor: | 0.017 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.999 |
| 30% Bioavailability (F30%): | 1 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.133 | Plasma Protein Binding (PPB): | 97.14% |
| Volume Distribution (VD): | 0.815 | Fu: | 1.89% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.153 | CYP1A2-substrate: | 0.191 |
| CYP2C19-inhibitor: | 0.41 | CYP2C19-substrate: | 0.075 |
| CYP2C9-inhibitor: | 0.268 | CYP2C9-substrate: | 0.915 |
| CYP2D6-inhibitor: | 0.126 | CYP2D6-substrate: | 0.063 |
| CYP3A4-inhibitor: | 0.703 | CYP3A4-substrate: | 0.068 |
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ADMET: Excretion
| Clearance (CL): | 5.31 | Half-life (T1/2): | 0.074 |
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ADMET: Toxicity
| hERG Blockers: | 0.558 | Human Hepatotoxicity (H-HT): | 0.481 |
| Drug-inuced Liver Injury (DILI): | 0.237 | AMES Toxicity: | 0.002 |
| Rat Oral Acute Toxicity: | 0.013 | Maximum Recommended Daily Dose: | 0.043 |
| Skin Sensitization: | 0.955 | Carcinogencity: | 0.038 |
| Eye Corrosion: | 0.016 | Eye Irritation: | 0.083 |
| Respiratory Toxicity: | 0.11 |
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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 | ||
| ENC003069 |  |
0.888 | D07ILQ |  |
0.489 | ||
| ENC001803 |  |
0.707 | D0Z5SM |  |
0.473 | ||
| ENC001234 |  |
0.667 | D00FGR |  |
0.435 | ||
| ENC001218 |  |
0.604 | D05ATI |  |
0.411 | ||
| ENC000424 |  |
0.575 | D00AOJ |  |
0.400 | ||
| ENC000419 |  |
0.557 | D0O1PH |  |
0.390 | ||
| ENC000575 |  |
0.556 | D00MLW |  |
0.390 | ||
| ENC000601 |  |
0.556 | D0T9TJ |  |
0.380 | ||
| ENC000765 |  |
0.550 | D00STJ |  |
0.338 | ||
| ENC003077 |  |
0.547 | D03ZJE |  |
0.337 | ||