NPs Basic Information
|
Name |
2-Hexyl-1-octanol
|
| Molecular Formula | C14H30O | |
| IUPAC Name* |
2-hexyloctan-1-ol
|
|
| SMILES |
CCCCCCC(CCCCCC)CO
|
|
| InChI |
InChI=1S/C14H30O/c1-3-5-7-9-11-14(13-15)12-10-8-6-4-2/h14-15H,3-13H2,1-2H3
|
|
| InChIKey |
QNMCWJOEQBZQHB-UHFFFAOYSA-N
|
|
| Synonyms |
2-Hexyl-1-octanol; 19780-79-1; 2-hexyloctan-1-ol; 1-Octanol, 2-hexyl-; 2-Hexyl-1-n-octanol; 2-hexyloctanol; 2-hexyloctyl alcohol; 5D8007Z3JI; 2-Hexyl-n-octyl Alcohol; SCHEMBL474275; UNII-5D8007Z3JI; DTXSID20337921; CHEBI:140566; ZINC2508113; MFCD00046769; FT-0753487; H1635; T72023; Q27894369
|
|
| CAS | 19780-79-1 | |
| PubChem CID | 545551 | |
| 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: | 214.39 | ALogp: | 5.9 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 11 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 0 |
| Heavy Atoms: | 15 | QED Weighted: | 0.479 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.343 | MDCK Permeability: | 0.00001550 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.165 |
| 30% Bioavailability (F30%): | 0.947 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.22 | Plasma Protein Binding (PPB): | 97.44% |
| Volume Distribution (VD): | 2.237 | Fu: | 1.65% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.564 | CYP1A2-substrate: | 0.379 |
| CYP2C19-inhibitor: | 0.478 | CYP2C19-substrate: | 0.131 |
| CYP2C9-inhibitor: | 0.301 | CYP2C9-substrate: | 0.797 |
| CYP2D6-inhibitor: | 0.133 | CYP2D6-substrate: | 0.105 |
| CYP3A4-inhibitor: | 0.308 | CYP3A4-substrate: | 0.092 |
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ADMET: Excretion
| Clearance (CL): | 6.788 | Half-life (T1/2): | 0.237 |
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ADMET: Toxicity
| hERG Blockers: | 0.127 | Human Hepatotoxicity (H-HT): | 0.026 |
| Drug-inuced Liver Injury (DILI): | 0.039 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.022 | Maximum Recommended Daily Dose: | 0.014 |
| Skin Sensitization: | 0.884 | Carcinogencity: | 0.037 |
| Eye Corrosion: | 0.949 | Eye Irritation: | 0.97 |
| Respiratory Toxicity: | 0.213 |
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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 | ||
| ENC000813 |  |
0.875 | D05ATI |  |
0.369 | ||
| ENC000493 |  |
0.591 | D07ILQ |  |
0.342 | ||
| ENC000473 |  |
0.587 | D0Z5SM |  |
0.333 | ||
| ENC001247 |  |
0.586 | D0D9NY |  |
0.329 | ||
| ENC000272 |  |
0.583 | D0XN8C |  |
0.329 | ||
| ENC000421 |  |
0.580 | D0I4DQ |  |
0.321 | ||
| ENC001155 |  |
0.560 | D0O1PH |  |
0.317 | ||
| ENC000261 |  |
0.558 | D07UHS |  |
0.316 | ||
| ENC000517 |  |
0.554 | D0X4FM |  |
0.315 | ||
| ENC000279 |  |
0.549 | D00AOJ |  |
0.313 | ||