NPs Basic Information
|
Name |
5-Octadecene
|
| Molecular Formula | C18H36 | |
| IUPAC Name* |
(E)-octadec-5-ene
|
|
| SMILES |
CCCCCCCCCCCC/C=C/CCCC
|
|
| InChI |
InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h9,11H,3-8,10,12-18H2,1-2H3/b11-9+
|
|
| InChIKey |
YIYQJOMDMPTKEL-PKNBQFBNSA-N
|
|
| Synonyms |
5-Octadecene; 5-Octadecene, (E)-; (E)-5-Octadecene; (5E)-5-Octadecene; 7206-21-5; trans-5-Octadecene; DTXSID70880871; 18899-24-6
|
|
| CAS | 18899-24-6 | |
| PubChem CID | 5364598 | |
| 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: | 252.5 | ALogp: | 9.0 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 14 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 18 | QED Weighted: | 0.231 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.847 | MDCK Permeability: | 0.00001170 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.298 |
| 30% Bioavailability (F30%): | 0.992 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.057 | Plasma Protein Binding (PPB): | 100.18% |
| Volume Distribution (VD): | 5.106 | Fu: | 1.15% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.262 | CYP1A2-substrate: | 0.189 |
| CYP2C19-inhibitor: | 0.372 | CYP2C19-substrate: | 0.065 |
| CYP2C9-inhibitor: | 0.124 | CYP2C9-substrate: | 0.967 |
| CYP2D6-inhibitor: | 0.502 | CYP2D6-substrate: | 0.122 |
| CYP3A4-inhibitor: | 0.269 | CYP3A4-substrate: | 0.042 |
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ADMET: Excretion
| Clearance (CL): | 3.12 | Half-life (T1/2): | 0.187 |
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ADMET: Toxicity
| hERG Blockers: | 0.208 | Human Hepatotoxicity (H-HT): | 0.013 |
| Drug-inuced Liver Injury (DILI): | 0.06 | AMES Toxicity: | 0.002 |
| Rat Oral Acute Toxicity: | 0.017 | Maximum Recommended Daily Dose: | 0.084 |
| Skin Sensitization: | 0.957 | Carcinogencity: | 0.029 |
| Eye Corrosion: | 0.995 | Eye Irritation: | 0.93 |
| Respiratory Toxicity: | 0.186 |
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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 | ||
| ENC001681 |  |
0.911 | D0O1PH |  |
0.639 | ||
| ENC001692 |  |
0.897 | D0Z5SM |  |
0.493 | ||
| ENC001706 |  |
0.864 | D05ATI |  |
0.478 | ||
| ENC001689 |  |
0.823 | D07ILQ |  |
0.474 | ||
| ENC001690 |  |
0.815 | D0O1TC |  |
0.456 | ||
| ENC001686 |  |
0.783 | D00AOJ |  |
0.434 | ||
| ENC001685 |  |
0.782 | D0OR6A |  |
0.415 | ||
| ENC001672 |  |
0.758 | D00FGR |  |
0.411 | ||
| ENC001775 |  |
0.758 | D0UE9X |  |
0.380 | ||
| ENC001687 |  |
0.750 | D0T9TJ |  |
0.376 | ||