NPs Basic Information
|
Name |
1-Heptacosene
|
| Molecular Formula | C27H54 | |
| IUPAC Name* |
heptacos-1-ene
|
|
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCCCCC=C
|
|
| InChI |
InChI=1S/C27H54/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-27H2,2H3
|
|
| InChIKey |
YYLACZAXCCJCJO-UHFFFAOYSA-N
|
|
| Synonyms |
1-Heptacosene; Heptacosene; 15306-27-1; ZQ78CUM5JK; heptacos-1-ene; UNII-ZQ78CUM5JK; DTXSID10165210; LMFA11000317; Q27295842
|
|
| CAS | 15306-27-1 | |
| PubChem CID | 528971 | |
| 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: | 378.7 | ALogp: | 14.9 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 24 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 27 | QED Weighted: | 0.095 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.207 | MDCK Permeability: | 0.00000458 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.064 |
| 30% Bioavailability (F30%): | 0.983 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.008 | Plasma Protein Binding (PPB): | 101.06% |
| Volume Distribution (VD): | 4.757 | Fu: | 0.64% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.048 | CYP1A2-substrate: | 0.137 |
| CYP2C19-inhibitor: | 0.129 | CYP2C19-substrate: | 0.052 |
| CYP2C9-inhibitor: | 0.027 | CYP2C9-substrate: | 0.971 |
| CYP2D6-inhibitor: | 0.095 | CYP2D6-substrate: | 0.063 |
| CYP3A4-inhibitor: | 0.211 | CYP3A4-substrate: | 0.019 |
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ADMET: Excretion
| Clearance (CL): | 4.238 | Half-life (T1/2): | 0.01 |
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ADMET: Toxicity
| hERG Blockers: | 0.315 | Human Hepatotoxicity (H-HT): | 0.005 |
| Drug-inuced Liver Injury (DILI): | 0.146 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.014 | Maximum Recommended Daily Dose: | 0.059 |
| Skin Sensitization: | 0.983 | Carcinogencity: | 0.025 |
| Eye Corrosion: | 0.996 | Eye Irritation: | 0.934 |
| Respiratory Toxicity: | 0.158 |
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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 | ||
| ENC000591 |  |
0.962 | D00AOJ |  |
0.738 | ||
| ENC000755 |  |
0.886 | D00STJ |  |
0.451 | ||
| ENC000434 |  |
0.845 | D07ILQ |  |
0.448 | ||
| ENC000401 |  |
0.816 | D00FGR |  |
0.426 | ||
| ENC000715 |  |
0.810 | D0Z5SM |  |
0.400 | ||
| ENC000433 |  |
0.810 | D0O1PH |  |
0.381 | ||
| ENC000359 |  |
0.810 | D05ATI |  |
0.340 | ||
| ENC000716 |  |
0.789 | D0T9TJ |  |
0.301 | ||
| ENC001238 |  |
0.789 | D0Z1QC |  |
0.297 | ||
| ENC000435 |  |
0.789 | D05ZPL |  |
0.296 | ||