NPs Basic Information
|
Name |
Hexyl octyl ether
|
| Molecular Formula | C14H30O | |
| IUPAC Name* |
1-hexoxyoctane
|
|
| SMILES |
CCCCCCCCOCCCCCC
|
|
| InChI |
InChI=1S/C14H30O/c1-3-5-7-9-10-12-14-15-13-11-8-6-4-2/h3-14H2,1-2H3
|
|
| InChIKey |
KUTWKGLRMXBROO-UHFFFAOYSA-N
|
|
| Synonyms |
Hexyl octyl ether; 1-hexoxyoctane; N-HEXYL N-OCTYL ETHER; 17071-54-4; 1-(Hexyloxy)octane; 1-n-Hexyloxyoctane; Octylhexyl ether; 1-(Hexyloxy)octane #; SCHEMBL129612; DTXSID40333985; ZINC2564179; MFCD00049132
|
|
| CAS | 17071-54-4 | |
| PubChem CID | 519362 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 214.39 | ALogp: | 5.8 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 12 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 9.2 | Aromatic Rings: | 0 |
| Heavy Atoms: | 15 | QED Weighted: | 0.4 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.547 | MDCK Permeability: | 0.00001780 |
| Pgp-inhibitor: | 0.031 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.001 | 20% Bioavailability (F20%): | 0.236 |
| 30% Bioavailability (F30%): | 0.863 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.164 | Plasma Protein Binding (PPB): | 97.24% |
| Volume Distribution (VD): | 1.882 | Fu: | 2.04% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.662 | CYP1A2-substrate: | 0.224 |
| CYP2C19-inhibitor: | 0.548 | CYP2C19-substrate: | 0.189 |
| CYP2C9-inhibitor: | 0.302 | CYP2C9-substrate: | 0.628 |
| CYP2D6-inhibitor: | 0.023 | CYP2D6-substrate: | 0.049 |
| CYP3A4-inhibitor: | 0.185 | CYP3A4-substrate: | 0.062 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 8.377 | Half-life (T1/2): | 0.162 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.257 | Human Hepatotoxicity (H-HT): | 0.013 |
| Drug-inuced Liver Injury (DILI): | 0.042 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.046 | Maximum Recommended Daily Dose: | 0.013 |
| Skin Sensitization: | 0.936 | Carcinogencity: | 0.055 |
| Eye Corrosion: | 0.977 | Eye Irritation: | 0.949 |
| Respiratory Toxicity: | 0.349 |
——————————————————————————————————————————
*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 | ||
| ENC000279 |  |
0.860 | D05ATI |  |
0.525 | ||
| ENC000854 |  |
0.778 | D0Z5SM |  |
0.492 | ||
| ENC000272 |  |
0.711 | D00FGR |  |
0.405 | ||
| ENC000421 |  |
0.702 | D07ILQ |  |
0.392 | ||
| ENC000422 |  |
0.694 | D00MLW |  |
0.366 | ||
| ENC000473 |  |
0.682 | D0O1PH |  |
0.363 | ||
| ENC001795 |  |
0.655 | D05QNO |  |
0.358 | ||
| ENC000423 |  |
0.654 | D00AOJ |  |
0.358 | ||
| ENC000493 |  |
0.651 | D0XN8C |  |
0.342 | ||
| ENC000379 |  |
0.618 | D0Y8DP |  |
0.333 | ||