NPs Basic Information
|
Name |
Ethyl octadec-2-enoate
|
| Molecular Formula | C20H38O2 | |
| IUPAC Name* |
ethyl octadec-2-enoate
|
|
| SMILES |
CCCCCCCCCCCCCCCC=CC(=O)OCC
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|
| InChI |
InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h18-19H,3-17H2,1-2H3
|
|
| InChIKey |
KNJVPYFJAJRUJF-UHFFFAOYSA-N
|
|
| Synonyms |
ETHYL OCTADEC-2-ENOATE; ethyl octadecenoate; 28555-06-8; DTXSID60708297
|
|
| CAS | 28555-06-8 | |
| PubChem CID | 54003728 | |
| 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: | 310.5 | ALogp: | 8.8 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 17 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 22 | QED Weighted: | 0.184 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.707 | MDCK Permeability: | 0.00001690 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.35 |
| 30% Bioavailability (F30%): | 0.971 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.097 | Plasma Protein Binding (PPB): | 97.75% |
| Volume Distribution (VD): | 2.695 | Fu: | 1.78% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.617 | CYP1A2-substrate: | 0.172 |
| CYP2C19-inhibitor: | 0.498 | CYP2C19-substrate: | 0.058 |
| CYP2C9-inhibitor: | 0.318 | CYP2C9-substrate: | 0.933 |
| CYP2D6-inhibitor: | 0.194 | CYP2D6-substrate: | 0.056 |
| CYP3A4-inhibitor: | 0.371 | CYP3A4-substrate: | 0.059 |
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ADMET: Excretion
| Clearance (CL): | 5.334 | Half-life (T1/2): | 0.189 |
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ADMET: Toxicity
| hERG Blockers: | 0.166 | Human Hepatotoxicity (H-HT): | 0.004 |
| Drug-inuced Liver Injury (DILI): | 0.057 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.016 | Maximum Recommended Daily Dose: | 0.011 |
| Skin Sensitization: | 0.97 | Carcinogencity: | 0.134 |
| Eye Corrosion: | 0.988 | Eye Irritation: | 0.975 |
| Respiratory Toxicity: | 0.525 |
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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 | ||
| ENC001590 |  |
0.765 | D07ILQ |  |
0.577 | ||
| ENC000419 |  |
0.739 | D0O1PH |  |
0.536 | ||
| ENC000575 |  |
0.708 | D0Z5SM |  |
0.519 | ||
| ENC001707 |  |
0.704 | D00FGR |  |
0.484 | ||
| ENC001692 |  |
0.681 | D00AOJ |  |
0.477 | ||
| ENC001679 |  |
0.680 | D05ATI |  |
0.447 | ||
| ENC001670 |  |
0.680 | D0T9TJ |  |
0.388 | ||
| ENC000258 |  |
0.680 | D0O1TC |  |
0.370 | ||
| ENC000424 |  |
0.667 | D00MLW |  |
0.361 | ||
| ENC001706 |  |
0.658 | D0P1RL |  |
0.354 | ||