NPs Basic Information
|
Name |
1-Naphthyl ether
|
| Molecular Formula | C20H14O | |
| IUPAC Name* |
1-naphthalen-1-yloxynaphthalene
|
|
| SMILES |
C1=CC=C2C(=C1)C=CC=C2OC3=CC=CC4=CC=CC=C43
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|
| InChI |
InChI=1S/C20H14O/c1-3-11-17-15(7-1)9-5-13-19(17)21-20-14-6-10-16-8-2-4-12-18(16)20/h1-14H
|
|
| InChIKey |
ARNKHYQYAZLEEP-UHFFFAOYSA-N
|
|
| Synonyms |
1-Naphthyl ether; naphthyl ether; 607-52-3; Naphthalene, 1,1'-oxybis-; Naphthylether; dinaphthyl ether; NSC37201; bis(1-naphthyl) ether; Naphthalene,1'-oxybis-; Oprea1_515396; SCHEMBL442767; 1-(1-Naphthyloxy)naphthalene #; DTXSID40284428; NSC-37201
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|
| CAS | 607-52-3 | |
| PubChem CID | 235611 | |
| 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: | 270.3 | ALogp: | 6.0 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 9.2 | Aromatic Rings: | 4 |
| Heavy Atoms: | 21 | QED Weighted: | 0.44 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.968 | MDCK Permeability: | 0.00001640 |
| Pgp-inhibitor: | 0.032 | Pgp-substrate: | 0.207 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.998 |
| 30% Bioavailability (F30%): | 0.982 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.396 | Plasma Protein Binding (PPB): | 99.49% |
| Volume Distribution (VD): | 0.653 | Fu: | 0.70% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.988 | CYP1A2-substrate: | 0.212 |
| CYP2C19-inhibitor: | 0.881 | CYP2C19-substrate: | 0.072 |
| CYP2C9-inhibitor: | 0.55 | CYP2C9-substrate: | 0.915 |
| CYP2D6-inhibitor: | 0.117 | CYP2D6-substrate: | 0.92 |
| CYP3A4-inhibitor: | 0.279 | CYP3A4-substrate: | 0.235 |
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ADMET: Excretion
| Clearance (CL): | 7.706 | Half-life (T1/2): | 0.149 |
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ADMET: Toxicity
| hERG Blockers: | 0.135 | Human Hepatotoxicity (H-HT): | 0.016 |
| Drug-inuced Liver Injury (DILI): | 0.902 | AMES Toxicity: | 0.796 |
| Rat Oral Acute Toxicity: | 0.059 | Maximum Recommended Daily Dose: | 0.218 |
| Skin Sensitization: | 0.953 | Carcinogencity: | 0.791 |
| Eye Corrosion: | 0.016 | Eye Irritation: | 0.991 |
| Respiratory Toxicity: | 0.623 |
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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 | ||
| ENC005492 |  |
0.444 | D0H5LK |  |
0.494 | ||
| ENC000047 |  |
0.431 | D00HPK |  |
0.438 | ||
| ENC000891 |  |
0.417 | D04DKH |  |
0.423 | ||
| ENC000036 |  |
0.378 | D01AXB |  |
0.404 | ||
| ENC000167 |  |
0.377 | D0B4DC |  |
0.379 | ||
| ENC001352 |  |
0.375 | D0AA2D |  |
0.364 | ||
| ENC002352 |  |
0.370 | D0W9LX |  |
0.360 | ||
| ENC001962 |  |
0.370 | D03YGR |  |
0.356 | ||
| ENC002351 |  |
0.370 | D02JYY |  |
0.356 | ||
| ENC000894 |  |
0.364 | D02NTO |  |
0.355 | ||