NPs Basic Information
|
Name |
Methyl 10,13-octadecadiynoate
|
| Molecular Formula | C19H30O2 | |
| IUPAC Name* |
methyl octadeca-10,13-diynoate
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|
| SMILES |
CCCCC#CCC#CCCCCCCCCC(=O)OC
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|
| InChI |
InChI=1S/C19H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-5,8,11-18H2,1-2H3
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|
| InChIKey |
PCBPPTPURTWNQO-UHFFFAOYSA-N
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|
| Synonyms |
methyl octadeca-10,13-diynoate; METHYL 10,13-OCTADECADIYNOATE; 18202-24-9; 10,13-Octadecadiynoic acid methyl ester; 10,13-Octadecadiynoic acid, methyl ester; DTXSID30171232; Methyl 10,13-octadecadiynoate #
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|
| CAS | 18202-24-9 | |
| PubChem CID | 28962 | |
| 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: | 290.4 | ALogp: | 6.4 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 11 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 21 | QED Weighted: | 0.312 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.644 | MDCK Permeability: | 0.00000996 |
| Pgp-inhibitor: | 0.995 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.032 | 20% Bioavailability (F20%): | 1 |
| 30% Bioavailability (F30%): | 0.997 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.717 | Plasma Protein Binding (PPB): | 95.56% |
| Volume Distribution (VD): | 0.851 | Fu: | 0.22% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.915 | CYP1A2-substrate: | 0.249 |
| CYP2C19-inhibitor: | 0.891 | CYP2C19-substrate: | 0.428 |
| CYP2C9-inhibitor: | 0.85 | CYP2C9-substrate: | 0.977 |
| CYP2D6-inhibitor: | 0.419 | CYP2D6-substrate: | 0.067 |
| CYP3A4-inhibitor: | 0.721 | CYP3A4-substrate: | 0.11 |
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ADMET: Excretion
| Clearance (CL): | 9.368 | Half-life (T1/2): | 0.542 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.233 |
| Drug-inuced Liver Injury (DILI): | 0.337 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.048 | Maximum Recommended Daily Dose: | 0.96 |
| Skin Sensitization: | 0.973 | Carcinogencity: | 0.65 |
| Eye Corrosion: | 0.952 | Eye Irritation: | 0.968 |
| Respiratory Toxicity: | 0.941 |
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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 | ||
| ENC000260 |  |
0.594 | D07ILQ |  |
0.364 | ||
| ENC000495 |  |
0.591 | D05ATI |  |
0.354 | ||
| ENC000604 |  |
0.588 | D0Z5SM |  |
0.341 | ||
| ENC000249 |  |
0.574 | D0O1PH |  |
0.340 | ||
| ENC000560 |  |
0.563 | D09ANG |  |
0.340 | ||
| ENC001435 |  |
0.541 | D0XN8C |  |
0.337 | ||
| ENC000271 |  |
0.541 | D0Y8DP |  |
0.329 | ||
| ENC001377 |  |
0.526 | D0G2KD |  |
0.326 | ||
| ENC001645 |  |
0.521 | D00MLW |  |
0.321 | ||
| ENC000496 |  |
0.519 | D0Z5BC |  |
0.315 | ||