NPs Basic Information
|
Name |
L-Proline, N-valeryl-, undecyl ester
|
| Molecular Formula | C21H39NO3 | |
| IUPAC Name* |
undecyl 1-pentanoylpyrrolidine-2-carboxylate
|
|
| SMILES |
CCCCCCCCCCCOC(=O)C1CCCN1C(=O)CCCC
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|
| InChI |
InChI=1S/C21H39NO3/c1-3-5-7-8-9-10-11-12-13-18-25-21(24)19-15-14-17-22(19)20(23)16-6-4-2/h19H,3-18H2,1-2H3
|
|
| InChIKey |
WTLIOQGFDJGZKG-UHFFFAOYSA-N
|
|
| Synonyms |
L-Proline, N-valeryl-, undecyl ester
|
|
| CAS | NA | |
| PubChem CID | 91695469 | |
| 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: | 353.5 | ALogp: | 6.6 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 15 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 46.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 25 | QED Weighted: | 0.305 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.767 | MDCK Permeability: | 0.00002130 |
| Pgp-inhibitor: | 0.229 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.999 |
| 30% Bioavailability (F30%): | 0.999 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.571 | Plasma Protein Binding (PPB): | 96.02% |
| Volume Distribution (VD): | 0.757 | Fu: | 3.31% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.266 | CYP1A2-substrate: | 0.299 |
| CYP2C19-inhibitor: | 0.54 | CYP2C19-substrate: | 0.195 |
| CYP2C9-inhibitor: | 0.436 | CYP2C9-substrate: | 0.883 |
| CYP2D6-inhibitor: | 0.049 | CYP2D6-substrate: | 0.082 |
| CYP3A4-inhibitor: | 0.787 | CYP3A4-substrate: | 0.093 |
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ADMET: Excretion
| Clearance (CL): | 6.289 | Half-life (T1/2): | 0.124 |
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ADMET: Toxicity
| hERG Blockers: | 0.408 | Human Hepatotoxicity (H-HT): | 0.5 |
| Drug-inuced Liver Injury (DILI): | 0.173 | AMES Toxicity: | 0.002 |
| Rat Oral Acute Toxicity: | 0.014 | Maximum Recommended Daily Dose: | 0.05 |
| Skin Sensitization: | 0.947 | Carcinogencity: | 0.042 |
| Eye Corrosion: | 0.017 | Eye Irritation: | 0.083 |
| Respiratory Toxicity: | 0.074 |
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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 | ||
| ENC003070 |  |
0.888 | D05ATI |  |
0.439 | ||
| ENC001803 |  |
0.616 | D0Z5SM |  |
0.437 | ||
| ENC001234 |  |
0.560 | D07ILQ |  |
0.394 | ||
| ENC000601 |  |
0.510 | D00MLW |  |
0.384 | ||
| ENC000494 |  |
0.507 | D0O1PH |  |
0.370 | ||
| ENC000742 |  |
0.507 | D03ZJE |  |
0.368 | ||
| ENC001257 |  |
0.506 | D0XN8C |  |
0.354 | ||
| ENC001218 |  |
0.505 | D00FGR |  |
0.352 | ||
| ENC000424 |  |
0.488 | D0AY9Q |  |
0.345 | ||
| ENC001236 |  |
0.488 | D0T9TJ |  |
0.341 | ||