NPs Basic Information
|
Name |
Methyl 10-octadecenoate
|
| Molecular Formula | C19H36O2 | |
| IUPAC Name* |
methyl octadec-10-enoate
|
|
| SMILES |
CCCCCCCC=CCCCCCCCCC(=O)OC
|
|
| InChI |
InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h9-10H,3-8,11-18H2,1-2H3
|
|
| InChIKey |
HHZIOLLKZWLCOX-UHFFFAOYSA-N
|
|
| Synonyms |
METHYL 10-OCTADECENOATE; 10-Octadecenoic acid methyl ester; DTXSID501313659
|
|
| CAS | 13481-95-3 | |
| PubChem CID | 25642 | |
| 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: | 296.5 | ALogp: | 7.6 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 16 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 21 | QED Weighted: | 0.204 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.704 | MDCK Permeability: | 0.00001650 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.882 |
| 30% Bioavailability (F30%): | 0.977 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.179 | Plasma Protein Binding (PPB): | 97.25% |
| Volume Distribution (VD): | 3.024 | Fu: | 1.82% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.732 | CYP1A2-substrate: | 0.194 |
| CYP2C19-inhibitor: | 0.472 | CYP2C19-substrate: | 0.068 |
| CYP2C9-inhibitor: | 0.318 | CYP2C9-substrate: | 0.95 |
| CYP2D6-inhibitor: | 0.181 | CYP2D6-substrate: | 0.092 |
| CYP3A4-inhibitor: | 0.542 | CYP3A4-substrate: | 0.056 |
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ADMET: Excretion
| Clearance (CL): | 5.771 | Half-life (T1/2): | 0.261 |
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ADMET: Toxicity
| hERG Blockers: | 0.249 | Human Hepatotoxicity (H-HT): | 0.018 |
| Drug-inuced Liver Injury (DILI): | 0.056 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.012 | Maximum Recommended Daily Dose: | 0.017 |
| Skin Sensitization: | 0.97 | Carcinogencity: | 0.113 |
| Eye Corrosion: | 0.954 | Eye Irritation: | 0.962 |
| Respiratory Toxicity: | 0.734 |
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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 | ||
| ENC001688 |  |
1.000 | D0O1PH |  |
0.703 | ||
| ENC001687 |  |
0.935 | D0O1TC |  |
0.519 | ||
| ENC001627 |  |
0.909 | D07ILQ |  |
0.500 | ||
| ENC001435 |  |
0.900 | D0OR6A |  |
0.469 | ||
| ENC001714 |  |
0.853 | D0Z5SM |  |
0.462 | ||
| ENC001645 |  |
0.850 | D05ATI |  |
0.446 | ||
| ENC001670 |  |
0.836 | D0UE9X |  |
0.444 | ||
| ENC001678 |  |
0.833 | D00FGR |  |
0.392 | ||
| ENC001699 |  |
0.800 | D0H2YX |  |
0.388 | ||
| ENC001555 |  |
0.800 | D00MLW |  |
0.385 | ||