NPs Basic Information
|
Name |
1-Propoxynonane
|
| Molecular Formula | C12H26O | |
| IUPAC Name* |
1-propoxynonane
|
|
| SMILES |
CCCCCCCCCOCCC
|
|
| InChI |
InChI=1S/C12H26O/c1-3-5-6-7-8-9-10-12-13-11-4-2/h3-12H2,1-2H3
|
|
| InChIKey |
RCRBXFZNEXKMOQ-UHFFFAOYSA-N
|
|
| Synonyms |
1-propoxynonane; nonyl propyl ether; 68920-69-4; Nonylpropyl ether; n-PROPYL NONYL ETHER; SCHEMBL1092507; 92097-08-0
|
|
| CAS | 68920-69-4 | |
| PubChem CID | 111750 | |
| 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: | 186.33 | ALogp: | 4.9 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 10 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 9.2 | Aromatic Rings: | 0 |
| Heavy Atoms: | 13 | QED Weighted: | 0.447 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.412 | MDCK Permeability: | 0.00002120 |
| Pgp-inhibitor: | 0.025 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.001 | 20% Bioavailability (F20%): | 0.245 |
| 30% Bioavailability (F30%): | 0.433 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.288 | Plasma Protein Binding (PPB): | 96.06% |
| Volume Distribution (VD): | 1.698 | Fu: | 3.29% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.795 | CYP1A2-substrate: | 0.329 |
| CYP2C19-inhibitor: | 0.527 | CYP2C19-substrate: | 0.281 |
| CYP2C9-inhibitor: | 0.349 | CYP2C9-substrate: | 0.44 |
| CYP2D6-inhibitor: | 0.014 | CYP2D6-substrate: | 0.07 |
| CYP3A4-inhibitor: | 0.077 | CYP3A4-substrate: | 0.082 |
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ADMET: Excretion
| Clearance (CL): | 9.491 | Half-life (T1/2): | 0.285 |
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ADMET: Toxicity
| hERG Blockers: | 0.182 | Human Hepatotoxicity (H-HT): | 0.012 |
| Drug-inuced Liver Injury (DILI): | 0.042 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.062 | Maximum Recommended Daily Dose: | 0.012 |
| Skin Sensitization: | 0.904 | Carcinogencity: | 0.069 |
| Eye Corrosion: | 0.974 | Eye Irritation: | 0.975 |
| Respiratory Toxicity: | 0.236 |
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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 | ||
| ENC000279 |  |
0.805 | D05ATI |  |
0.500 | ||
| ENC001127 |  |
0.778 | D0Z5SM |  |
0.444 | ||
| ENC000855 |  |
0.757 | D00FGR |  |
0.366 | ||
| ENC000493 |  |
0.667 | D05QNO |  |
0.349 | ||
| ENC000473 |  |
0.659 | D07ILQ |  |
0.347 | ||
| ENC000272 |  |
0.651 | D0Y8DP |  |
0.345 | ||
| ENC000621 |  |
0.614 | D0AY9Q |  |
0.339 | ||
| ENC000742 |  |
0.612 | D03ZJE |  |
0.333 | ||
| ENC000421 |  |
0.609 | D0XN8C |  |
0.333 | ||
| ENC000261 |  |
0.590 | D0Z5BC |  |
0.327 | ||