NPs Basic Information
|
Name |
Oleyl alcohol, trifluoroacetate
|
| Molecular Formula | C20H35F3O2 | |
| IUPAC Name* |
[(Z)-octadec-9-enyl] 2,2,2-trifluoroacetate
|
|
| SMILES |
CCCCCCCC/C=C\CCCCCCCCOC(=O)C(F)(F)F
|
|
| InChI |
InChI=1S/C20H35F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-19(24)20(21,22)23/h9-10H,2-8,11-18H2,1H3/b10-9-
|
|
| InChIKey |
FLDNEOWDJOPXSX-KTKRTIGZSA-N
|
|
| Synonyms |
Oleyl alcohol, trifluoroacetate; SCHEMBL8814323; Trifluoroacetic acid (Z)-9-octadecenyl ester
|
|
| CAS | NA | |
| PubChem CID | 88368751 | |
| 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: | 364.5 | ALogp: | 9.1 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 17 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 25 | QED Weighted: | 0.166 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.957 | MDCK Permeability: | 0.00001930 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.999 |
| 30% Bioavailability (F30%): | 0.993 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.044 | Plasma Protein Binding (PPB): | 99.19% |
| Volume Distribution (VD): | 3.44 | Fu: | 0.77% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.178 | CYP1A2-substrate: | 0.193 |
| CYP2C19-inhibitor: | 0.437 | CYP2C19-substrate: | 0.06 |
| CYP2C9-inhibitor: | 0.164 | CYP2C9-substrate: | 0.904 |
| CYP2D6-inhibitor: | 0.426 | CYP2D6-substrate: | 0.273 |
| CYP3A4-inhibitor: | 0.498 | CYP3A4-substrate: | 0.063 |
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ADMET: Excretion
| Clearance (CL): | 3.986 | Half-life (T1/2): | 0.19 |
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ADMET: Toxicity
| hERG Blockers: | 0.551 | Human Hepatotoxicity (H-HT): | 0.049 |
| Drug-inuced Liver Injury (DILI): | 0.032 | AMES Toxicity: | 0.025 |
| Rat Oral Acute Toxicity: | 0.029 | Maximum Recommended Daily Dose: | 0.021 |
| Skin Sensitization: | 0.854 | Carcinogencity: | 0.336 |
| Eye Corrosion: | 0.967 | Eye Irritation: | 0.963 |
| Respiratory Toxicity: | 0.959 |
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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 | ||
| ENC001157 |  |
0.778 | D0O1PH |  |
0.600 | ||
| ENC001163 |  |
0.707 | D0Z5SM |  |
0.476 | ||
| ENC002300 |  |
0.682 | D07ILQ |  |
0.461 | ||
| ENC001643 |  |
0.675 | D05ATI |  |
0.444 | ||
| ENC001681 |  |
0.667 | D0O1TC |  |
0.430 | ||
| ENC001679 |  |
0.663 | D00FGR |  |
0.408 | ||
| ENC001670 |  |
0.663 | D0OR6A |  |
0.385 | ||
| ENC001593 |  |
0.663 | D00AOJ |  |
0.384 | ||
| ENC001627 |  |
0.659 | D0UE9X |  |
0.366 | ||
| ENC002275 |  |
0.659 | D0T9TJ |  |
0.344 | ||