NPs Basic Information
|
Name |
2-(2-Vinyloxy-ethoxy)-cyclohexanol
|
| Molecular Formula | C10H18O3 | |
| IUPAC Name* |
2-(2-ethenoxyethoxy)cyclohexan-1-ol
|
|
| SMILES |
C=COCCOC1CCCCC1O
|
|
| InChI |
InChI=1S/C10H18O3/c1-2-12-7-8-13-10-6-4-3-5-9(10)11/h2,9-11H,1,3-8H2
|
|
| InChIKey |
UNRYVNFCBOHOHN-UHFFFAOYSA-N
|
|
| Synonyms |
2-(2-Vinyloxy-ethoxy)-cyclohexanol
|
|
| CAS | NA | |
| PubChem CID | 550853 | |
| 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: | 186.25 | ALogp: | 1.3 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 38.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.527 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.426 | MDCK Permeability: | 0.00003920 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.013 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.017 |
| 30% Bioavailability (F30%): | 0.03 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.247 | Plasma Protein Binding (PPB): | 15.32% |
| Volume Distribution (VD): | 1.057 | Fu: | 73.84% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.036 | CYP1A2-substrate: | 0.377 |
| CYP2C19-inhibitor: | 0.055 | CYP2C19-substrate: | 0.729 |
| CYP2C9-inhibitor: | 0.017 | CYP2C9-substrate: | 0.265 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.392 |
| CYP3A4-inhibitor: | 0.044 | CYP3A4-substrate: | 0.254 |
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ADMET: Excretion
| Clearance (CL): | 8.518 | Half-life (T1/2): | 0.66 |
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ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.302 |
| Drug-inuced Liver Injury (DILI): | 0.033 | AMES Toxicity: | 0.251 |
| Rat Oral Acute Toxicity: | 0.087 | Maximum Recommended Daily Dose: | 0.138 |
| Skin Sensitization: | 0.601 | Carcinogencity: | 0.948 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.522 |
| Respiratory Toxicity: | 0.218 |
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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 | ||
| ENC000183 |  |
0.317 | D03DVJ |  |
0.214 | ||
| ENC001222 |  |
0.291 | D04URO |  |
0.203 | ||
| ENC002098 |  |
0.246 | D04JPJ |  |
0.197 | ||
| ENC002200 |  |
0.246 | D0Y3ME |  |
0.197 | ||
| ENC001284 |  |
0.245 | D0W8SB |  |
0.185 | ||
| ENC004121 |  |
0.243 | D04QWE |  |
0.181 | ||
| ENC000885 |  |
0.236 | D07GRH |  |
0.179 | ||
| ENC000644 |  |
0.236 | D04CSZ |  |
0.179 | ||
| ENC001169 |  |
0.231 | D07XJM |  |
0.176 | ||
| ENC001283 |  |
0.228 | D0D1MA |  |
0.176 | ||