NPs Basic Information
|
Name |
9-Eicosene, (E)-
|
| Molecular Formula | C20H40 | |
| IUPAC Name* |
(E)-icos-9-ene
|
|
| SMILES |
CCCCCCCCCC/C=C/CCCCCCCC
|
|
| InChI |
InChI=1S/C20H40/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20H2,1-2H3/b19-17+
|
|
| InChIKey |
UVLKUUBSZXVVDZ-HTXNQAPBSA-N
|
|
| Synonyms |
9-Eicosene, (E)-; (E)-icos-9-ene; 9-eicosene; 42448-90-8; icos-9-ene; 9-Icosene; (E)-9-Icosene; starbld0003964; (9E)-9-Icosene #; QSPL 134; 74685-29-3
|
|
| CAS | NA | |
| PubChem CID | 5365037 | |
| 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: | -4.959 | MDCK Permeability: | 0.00000993 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.228 |
| 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): | 5.359 | Fu: | 1.01% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.153 | CYP1A2-substrate: | 0.176 |
| CYP2C19-inhibitor: | 0.301 | CYP2C19-substrate: | 0.06 |
| CYP2C9-inhibitor: | 0.092 | CYP2C9-substrate: | 0.97 |
| CYP2D6-inhibitor: | 0.457 | CYP2D6-substrate: | 0.091 |
| CYP3A4-inhibitor: | 0.24 | CYP3A4-substrate: | 0.034 |
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ADMET: Excretion
| Clearance (CL): | 3.118 | Half-life (T1/2): | 0.136 |
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ADMET: Toxicity
| hERG Blockers: | 0.239 | Human Hepatotoxicity (H-HT): | 0.011 |
| Drug-inuced Liver Injury (DILI): | 0.079 | AMES Toxicity: | 0.002 |
| Rat Oral Acute Toxicity: | 0.016 | Maximum Recommended Daily Dose: | 0.091 |
| Skin Sensitization: | 0.963 | Carcinogencity: | 0.025 |
| Eye Corrosion: | 0.995 | Eye Irritation: | 0.929 |
| Respiratory Toxicity: | 0.17 |
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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 | ||
| ENC001689 |  |
0.951 | D0O1PH |  |
0.653 | ||
| ENC001681 |  |
0.948 | D07ILQ |  |
0.532 | ||
| ENC001692 |  |
0.933 | D0Z5SM |  |
0.493 | ||
| ENC001708 |  |
0.866 | D00AOJ |  |
0.488 | ||
| ENC001691 |  |
0.864 | D00FGR |  |
0.462 | ||
| ENC001690 |  |
0.793 | D0O1TC |  |
0.440 | ||
| ENC001707 |  |
0.785 | D05ATI |  |
0.438 | ||
| ENC001593 |  |
0.779 | D0T9TJ |  |
0.405 | ||
| ENC002275 |  |
0.771 | D0OR6A |  |
0.404 | ||
| ENC001627 |  |
0.771 | D0UE9X |  |
0.369 | ||