NPs Basic Information
|
Name |
l-Leucine, N-cyclopropylcarbonyl-, hexadecyl ester
|
| Molecular Formula | C26H49NO3 | |
| IUPAC Name* |
hexadecyl 2-(cyclopropanecarbonylamino)-4-methylpentanoate
|
|
| SMILES |
CCCCCCCCCCCCCCCCOC(=O)C(CC(C)C)NC(=O)C1CC1
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|
| InChI |
InChI=1S/C26H49NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-30-26(29)24(21-22(2)3)27-25(28)23-18-19-23/h22-24H,4-21H2,1-3H3,(H,27,28)
|
|
| InChIKey |
LZBWPYUZOKAADA-UHFFFAOYSA-N
|
|
| Synonyms |
l-Leucine, N-cyclopropylcarbonyl-, hexadecyl ester
|
|
| CAS | NA | |
| PubChem CID | 91721477 | |
| 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: | 423.7 | ALogp: | 9.4 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 21 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 55.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 30 | QED Weighted: | 0.171 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.88 | MDCK Permeability: | 0.00001780 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.001 | 20% Bioavailability (F20%): | 0.915 |
| 30% Bioavailability (F30%): | 0.996 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.044 | Plasma Protein Binding (PPB): | 97.23% |
| Volume Distribution (VD): | 0.871 | Fu: | 1.90% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.064 | CYP1A2-substrate: | 0.235 |
| CYP2C19-inhibitor: | 0.423 | CYP2C19-substrate: | 0.103 |
| CYP2C9-inhibitor: | 0.201 | CYP2C9-substrate: | 0.954 |
| CYP2D6-inhibitor: | 0.321 | CYP2D6-substrate: | 0.105 |
| CYP3A4-inhibitor: | 0.633 | CYP3A4-substrate: | 0.138 |
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ADMET: Excretion
| Clearance (CL): | 3.428 | Half-life (T1/2): | 0.053 |
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ADMET: Toxicity
| hERG Blockers: | 0.728 | Human Hepatotoxicity (H-HT): | 0.228 |
| Drug-inuced Liver Injury (DILI): | 0.523 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.056 | Maximum Recommended Daily Dose: | 0.01 |
| Skin Sensitization: | 0.933 | Carcinogencity: | 0.048 |
| Eye Corrosion: | 0.009 | Eye Irritation: | 0.052 |
| Respiratory Toxicity: | 0.685 |
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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 | ||
| ENC000424 |  |
0.602 | D07ILQ |  |
0.485 | ||
| ENC000488 |  |
0.568 | D00FGR |  |
0.472 | ||
| ENC001124 |  |
0.548 | D0T9TJ |  |
0.468 | ||
| ENC001234 |  |
0.548 | D0Z5SM |  |
0.453 | ||
| ENC000575 |  |
0.548 | D00AOJ |  |
0.425 | ||
| ENC003070 |  |
0.547 | D05ATI |  |
0.394 | ||
| ENC001243 |  |
0.546 | D0O1PH |  |
0.364 | ||
| ENC001218 |  |
0.546 | D00MLW |  |
0.355 | ||
| ENC001161 |  |
0.542 | D00STJ |  |
0.347 | ||
| ENC000316 |  |
0.538 | D03ZJE |  |
0.324 | ||