NPs Basic Information
|
Name |
5-Eicosene, (E)-
|
| Molecular Formula | C20H40 | |
| IUPAC Name* |
(E)-icos-5-ene
|
|
| SMILES |
CCCCCCCCCCCCCC/C=C/CCCC
|
|
| InChI |
InChI=1S/C20H40/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h9,11H,3-8,10,12-20H2,1-2H3/b11-9+
|
|
| InChIKey |
QRJSGJWTKHSNMK-PKNBQFBNSA-N
|
|
| Synonyms |
(E)-icos-5-ene; 5-Eicosene, (E)-; 5-Eicosene; 21400-12-4; 74685-30-6; (5E)-5-Icosene; (5E)-Icos-5-ene; 5-Didecene; Eicos-5-ene; Icosane-15-ene; [E]-5-Eicosene; (E)-5-Icosene; DTXSID30880872
|
|
| CAS | 74685-30-6 | |
| PubChem CID | 5364600 | |
| 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: | 280.5 | ALogp: | 10.1 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 16 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 20 | QED Weighted: | 0.193 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.956 | MDCK Permeability: | 0.00000996 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.226 |
| 30% Bioavailability (F30%): | 0.995 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.033 | Plasma Protein Binding (PPB): | 100.18% |
| Volume Distribution (VD): | 5.357 | Fu: | 1.02% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.15 | CYP1A2-substrate: | 0.176 |
| CYP2C19-inhibitor: | 0.299 | CYP2C19-substrate: | 0.06 |
| CYP2C9-inhibitor: | 0.091 | CYP2C9-substrate: | 0.971 |
| CYP2D6-inhibitor: | 0.454 | CYP2D6-substrate: | 0.092 |
| CYP3A4-inhibitor: | 0.238 | CYP3A4-substrate: | 0.033 |
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ADMET: Excretion
| Clearance (CL): | 3.106 | Half-life (T1/2): | 0.137 |
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ADMET: Toxicity
| hERG Blockers: | 0.239 | Human Hepatotoxicity (H-HT): | 0.011 |
| Drug-inuced Liver Injury (DILI): | 0.078 | AMES Toxicity: | 0.002 |
| Rat Oral Acute Toxicity: | 0.016 | Maximum Recommended Daily Dose: | 0.09 |
| Skin Sensitization: | 0.962 | Carcinogencity: | 0.025 |
| Eye Corrosion: | 0.995 | Eye Irritation: | 0.929 |
| Respiratory Toxicity: | 0.167 |
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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 | ||
| ENC001706 |  |
0.933 | D0O1PH |  |
0.632 | ||
| ENC001689 |  |
0.919 | D07ILQ |  |
0.553 | ||
| ENC001691 |  |
0.897 | D0Z5SM |  |
0.514 | ||
| ENC001681 |  |
0.883 | D00AOJ |  |
0.506 | ||
| ENC001708 |  |
0.838 | D00FGR |  |
0.478 | ||
| ENC001707 |  |
0.813 | D05ATI |  |
0.438 | ||
| ENC001593 |  |
0.754 | D0O1TC |  |
0.424 | ||
| ENC002275 |  |
0.746 | D0T9TJ |  |
0.393 | ||
| ENC001627 |  |
0.746 | D0OR6A |  |
0.390 | ||
| ENC001674 |  |
0.740 | D0UE9X |  |
0.353 | ||