NPs Basic Information
|
Name |
3-Eicosene, (E)-
|
| Molecular Formula | C20H40 | |
| IUPAC Name* |
(E)-icos-3-ene
|
|
| SMILES |
CCCCCCCCCCCCCCCC/C=C/CC
|
|
| InChI |
InChI=1S/C20H40/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h5,7H,3-4,6,8-20H2,1-2H3/b7-5+
|
|
| InChIKey |
AKTLQTMAOYZJGI-FNORWQNLSA-N
|
|
| Synonyms |
3-Eicosene, (E)-; (E)-icos-3-ene; 74685-33-9; 3-Icosene; (3E)-3-Icosene; 3-eicosene; (E)-3-Icosene; 3-Eicosene,(E)-; (3E)-3-Icosene #; DTXSID90880873; CHEBI:151023
|
|
| CAS | 74685-33-9 | |
| PubChem CID | 5365051 | |
| 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: | -4.964 | MDCK Permeability: | 0.00000926 |
| 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): | 0.035 | Plasma Protein Binding (PPB): | 100.25% |
| Volume Distribution (VD): | 5.218 | Fu: | 0.93% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.148 | CYP1A2-substrate: | 0.176 |
| CYP2C19-inhibitor: | 0.3 | CYP2C19-substrate: | 0.059 |
| CYP2C9-inhibitor: | 0.091 | CYP2C9-substrate: | 0.971 |
| CYP2D6-inhibitor: | 0.446 | CYP2D6-substrate: | 0.101 |
| CYP3A4-inhibitor: | 0.236 | CYP3A4-substrate: | 0.036 |
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ADMET: Excretion
| Clearance (CL): | 3.237 | Half-life (T1/2): | 0.116 |
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ADMET: Toxicity
| hERG Blockers: | 0.232 | Human Hepatotoxicity (H-HT): | 0.011 |
| Drug-inuced Liver Injury (DILI): | 0.083 | AMES Toxicity: | 0.002 |
| Rat Oral Acute Toxicity: | 0.016 | Maximum Recommended Daily Dose: | 0.083 |
| Skin Sensitization: | 0.962 | Carcinogencity: | 0.024 |
| Eye Corrosion: | 0.995 | Eye Irritation: | 0.931 |
| Respiratory Toxicity: | 0.165 |
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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 | ||
| ENC001692 |  |
0.813 | D07ILQ |  |
0.573 | ||
| ENC001689 |  |
0.803 | D0O1PH |  |
0.570 | ||
| ENC001685 |  |
0.793 | D00AOJ |  |
0.563 | ||
| ENC001708 |  |
0.786 | D00FGR |  |
0.529 | ||
| ENC001706 |  |
0.785 | D0Z5SM |  |
0.514 | ||
| ENC000427 |  |
0.754 | D05ATI |  |
0.438 | ||
| ENC000283 |  |
0.746 | D0O1TC |  |
0.375 | ||
| ENC000400 |  |
0.746 | D0T9TJ |  |
0.368 | ||
| ENC000589 |  |
0.738 | D00STJ |  |
0.354 | ||
| ENC001681 |  |
0.738 | D0OR6A |  |
0.350 | ||