NPs Basic Information
|
Name |
1-Propoxyhexane
|
| Molecular Formula | C9H20O | |
| IUPAC Name* |
1-propoxyhexane
|
|
| SMILES |
CCCCCCOCCC
|
|
| InChI |
InChI=1S/C9H20O/c1-3-5-6-7-9-10-8-4-2/h3-9H2,1-2H3
|
|
| InChIKey |
JLQBXJSLMWXEFL-UHFFFAOYSA-N
|
|
| Synonyms |
1-Propoxyhexane; hexyl propyl ether; 53685-78-2; Hexane, 1-propoxy-; n-Hexyl propyl ether; 1-Propoxyhexane #; SCHEMBL127727; DTXSID50276112
|
|
| CAS | 53685-78-2 | |
| PubChem CID | 111844 | |
| 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: | 144.25 | ALogp: | 3.4 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 9.2 | Aromatic Rings: | 0 |
| Heavy Atoms: | 10 | QED Weighted: | 0.494 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.212 | MDCK Permeability: | 0.00002740 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.001 | 20% Bioavailability (F20%): | 0.119 |
| 30% Bioavailability (F30%): | 0.011 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.631 | Plasma Protein Binding (PPB): | 88.70% |
| Volume Distribution (VD): | 1.463 | Fu: | 13.29% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.733 | CYP1A2-substrate: | 0.585 |
| CYP2C19-inhibitor: | 0.32 | CYP2C19-substrate: | 0.636 |
| CYP2C9-inhibitor: | 0.212 | CYP2C9-substrate: | 0.205 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.096 |
| CYP3A4-inhibitor: | 0.028 | CYP3A4-substrate: | 0.12 |
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ADMET: Excretion
| Clearance (CL): | 11.023 | Half-life (T1/2): | 0.546 |
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ADMET: Toxicity
| hERG Blockers: | 0.109 | Human Hepatotoxicity (H-HT): | 0.016 |
| Drug-inuced Liver Injury (DILI): | 0.038 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.077 | Maximum Recommended Daily Dose: | 0.013 |
| Skin Sensitization: | 0.676 | Carcinogencity: | 0.123 |
| Eye Corrosion: | 0.967 | Eye Irritation: | 0.985 |
| Respiratory Toxicity: | 0.08 |
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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 | ||
| ENC000854 |  |
0.757 | D01QLH |  |
0.389 | ||
| ENC000279 |  |
0.667 | D0AY9Q |  |
0.373 | ||
| ENC000776 |  |
0.613 | D05ATI |  |
0.339 | ||
| ENC001127 |  |
0.578 | D0Z5SM |  |
0.302 | ||
| ENC000261 |  |
0.559 | D06ORU |  |
0.268 | ||
| ENC000655 |  |
0.525 | D00FGR |  |
0.256 | ||
| ENC001796 |  |
0.523 | D0H2SY |  |
0.236 | ||
| ENC000897 |  |
0.514 | D07SUG |  |
0.231 | ||
| ENC000493 |  |
0.514 | D0Y3KG |  |
0.227 | ||
| ENC000519 |  |
0.487 | D08SJZ |  |
0.226 | ||