NPs Basic Information
|
Name |
10-Henicosene
|
| Molecular Formula | C21H42 | |
| IUPAC Name* |
(E)-henicos-10-ene
|
|
| SMILES |
CCCCCCCCCC/C=C/CCCCCCCCC
|
|
| InChI |
InChI=1S/C21H42/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h19,21H,3-18,20H2,1-2H3/b21-19+
|
|
| InChIKey |
QOJGJKKHTRAFOK-XUTLUUPISA-N
|
|
| Synonyms |
10-Heneicosene (c,t); 10-Henicosene; 10-Heneicosene; (10E)-10-Henicosene #; DTXSID80880867; 95008-11-0
|
|
| CAS | 95008-11-0 | |
| PubChem CID | 5364553 | |
| 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: | 294.6 | ALogp: | 10.7 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 17 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 21 | QED Weighted: | 0.176 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.004 | MDCK Permeability: | 0.00000922 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.198 |
| 30% Bioavailability (F30%): | 0.996 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.025 | Plasma Protein Binding (PPB): | 100.21% |
| Volume Distribution (VD): | 5.474 | Fu: | 0.96% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.128 | CYP1A2-substrate: | 0.17 |
| CYP2C19-inhibitor: | 0.271 | CYP2C19-substrate: | 0.058 |
| CYP2C9-inhibitor: | 0.079 | CYP2C9-substrate: | 0.972 |
| CYP2D6-inhibitor: | 0.426 | CYP2D6-substrate: | 0.082 |
| CYP3A4-inhibitor: | 0.228 | CYP3A4-substrate: | 0.03 |
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ADMET: Excretion
| Clearance (CL): | 3.119 | Half-life (T1/2): | 0.115 |
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ADMET: Toxicity
| hERG Blockers: | 0.254 | Human Hepatotoxicity (H-HT): | 0.01 |
| Drug-inuced Liver Injury (DILI): | 0.091 | AMES Toxicity: | 0.002 |
| Rat Oral Acute Toxicity: | 0.015 | Maximum Recommended Daily Dose: | 0.096 |
| Skin Sensitization: | 0.965 | Carcinogencity: | 0.023 |
| Eye Corrosion: | 0.995 | Eye Irritation: | 0.928 |
| Respiratory Toxicity: | 0.161 |
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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 | ||
| ENC001706 |  |
0.951 | D0O1PH |  |
0.628 | ||
| ENC001692 |  |
0.919 | D07ILQ |  |
0.532 | ||
| ENC001708 |  |
0.910 | D00AOJ |  |
0.524 | ||
| ENC001681 |  |
0.902 | D00FGR |  |
0.495 | ||
| ENC001691 |  |
0.823 | D0Z5SM |  |
0.494 | ||
| ENC001707 |  |
0.803 | D0O1TC |  |
0.425 | ||
| ENC001674 |  |
0.803 | D05ATI |  |
0.421 | ||
| ENC001710 |  |
0.757 | D0T9TJ |  |
0.407 | ||
| ENC001553 |  |
0.757 | D0OR6A |  |
0.392 | ||
| ENC001690 |  |
0.754 | D00MLW |  |
0.368 | ||