NPs Basic Information
|
Name |
9-Hexacosene
|
| Molecular Formula | C26H52 | |
| IUPAC Name* |
(E)-hexacos-9-ene
|
|
| SMILES |
CCCCCCCCCCCCCCCC/C=C/CCCCCCCC
|
|
| InChI |
InChI=1S/C26H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-26H2,1-2H3/b19-17+
|
|
| InChIKey |
HGTCGIXAQAYYBS-HTXNQAPBSA-N
|
|
| Synonyms |
9-Hexacosene; hexacos-9-ene; (9E)-9-Hexacosene; (9E)-9-Hexacosene #
|
|
| CAS | NA | |
| PubChem CID | 5363630 | |
| 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: | 364.7 | ALogp: | 13.4 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 22 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 26 | QED Weighted: | 0.11 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.182 | MDCK Permeability: | 0.00000551 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.098 |
| 30% Bioavailability (F30%): | 0.999 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.006 | Plasma Protein Binding (PPB): | 100.40% |
| Volume Distribution (VD): | 6.066 | Fu: | 0.73% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.056 | CYP1A2-substrate: | 0.144 |
| CYP2C19-inhibitor: | 0.146 | CYP2C19-substrate: | 0.052 |
| CYP2C9-inhibitor: | 0.037 | CYP2C9-substrate: | 0.98 |
| CYP2D6-inhibitor: | 0.226 | CYP2D6-substrate: | 0.046 |
| CYP3A4-inhibitor: | 0.186 | CYP3A4-substrate: | 0.017 |
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ADMET: Excretion
| Clearance (CL): | 3.19 | Half-life (T1/2): | 0.046 |
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ADMET: Toxicity
| hERG Blockers: | 0.331 | Human Hepatotoxicity (H-HT): | 0.007 |
| Drug-inuced Liver Injury (DILI): | 0.149 | AMES Toxicity: | 0.002 |
| Rat Oral Acute Toxicity: | 0.011 | Maximum Recommended Daily Dose: | 0.121 |
| Skin Sensitization: | 0.975 | Carcinogencity: | 0.016 |
| Eye Corrosion: | 0.996 | Eye Irritation: | 0.923 |
| Respiratory Toxicity: | 0.122 |
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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 | ||
| ENC001708 |  |
0.882 | D00AOJ |  |
0.682 | ||
| ENC001689 |  |
0.803 | D0O1PH |  |
0.527 | ||
| ENC000432 |  |
0.795 | D07ILQ |  |
0.462 | ||
| ENC000442 |  |
0.788 | D00FGR |  |
0.452 | ||
| ENC000446 |  |
0.780 | D00STJ |  |
0.439 | ||
| ENC000430 |  |
0.779 | D0Z5SM |  |
0.413 | ||
| ENC000285 |  |
0.763 | D0O1TC |  |
0.363 | ||
| ENC001706 |  |
0.763 | D0T9TJ |  |
0.359 | ||
| ENC000433 |  |
0.753 | D05ATI |  |
0.352 | ||
| ENC001692 |  |
0.740 | D0OR6A |  |
0.342 | ||