NPs Basic Information
|
Name |
1-Hexacosene
|
| Molecular Formula | C26H52 | |
| IUPAC Name* |
hexacos-1-ene
|
|
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCCCC=C
|
|
| 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/h3H,1,4-26H2,2H3
|
|
| InChIKey |
OMXANELYEWRDAW-UHFFFAOYSA-N
|
|
| Synonyms |
1-Hexacosene; hexacos-1-ene; 18835-33-1; HEXACOSENE; MSG4U9AQ89; 93924-11-9; Alkenes, C24-28 .alpha.-; UNII-MSG4U9AQ89; EINECS 242-615-9; AI3-10513; EC 242-615-9; DTXSID80873052; CHEBI:184289; LMFA11000320; ZINC45097162; Q27284213
|
|
| CAS | 18835-33-1 | |
| PubChem CID | 29303 | |
| 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: | 14.4 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 23 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 26 | QED Weighted: | 0.103 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.178 | MDCK Permeability: | 0.00000511 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.072 |
| 30% Bioavailability (F30%): | 0.979 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.011 | Plasma Protein Binding (PPB): | 100.86% |
| Volume Distribution (VD): | 4.588 | Fu: | 0.68% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.055 | CYP1A2-substrate: | 0.142 |
| CYP2C19-inhibitor: | 0.14 | CYP2C19-substrate: | 0.053 |
| CYP2C9-inhibitor: | 0.031 | CYP2C9-substrate: | 0.969 |
| CYP2D6-inhibitor: | 0.12 | CYP2D6-substrate: | 0.07 |
| CYP3A4-inhibitor: | 0.223 | CYP3A4-substrate: | 0.021 |
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ADMET: Excretion
| Clearance (CL): | 4.266 | Half-life (T1/2): | 0.012 |
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ADMET: Toxicity
| hERG Blockers: | 0.298 | Human Hepatotoxicity (H-HT): | 0.005 |
| Drug-inuced Liver Injury (DILI): | 0.135 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.015 | Maximum Recommended Daily Dose: | 0.057 |
| Skin Sensitization: | 0.982 | Carcinogencity: | 0.027 |
| Eye Corrosion: | 0.996 | Eye Irritation: | 0.935 |
| Respiratory Toxicity: | 0.171 |
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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 | ||
| ENC001176 |  |
0.962 | D00AOJ |  |
0.765 | ||
| ENC000755 |  |
0.921 | D07ILQ |  |
0.462 | ||
| ENC000715 |  |
0.842 | D00STJ |  |
0.462 | ||
| ENC000359 |  |
0.840 | D00FGR |  |
0.438 | ||
| ENC000433 |  |
0.840 | D0Z5SM |  |
0.413 | ||
| ENC000434 |  |
0.810 | D0O1PH |  |
0.392 | ||
| ENC000923 |  |
0.802 | D05ATI |  |
0.352 | ||
| ENC000446 |  |
0.802 | D0T9TJ |  |
0.308 | ||
| ENC000358 |  |
0.791 | D0Z5BC |  |
0.302 | ||
| ENC000915 |  |
0.791 | D0Z1QC |  |
0.295 | ||