NPs Basic Information
|
Name |
Octadecyl 2,2,2-trifluoroacetate
|
| Molecular Formula | C20H37F3O2 | |
| IUPAC Name* |
octadecyl 2,2,2-trifluoroacetate
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|
| SMILES |
CCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)F
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|
| InChI |
InChI=1S/C20H37F3O2/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/h2-18H2,1H3
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|
| InChIKey |
YZVKTRPQHJKFOD-UHFFFAOYSA-N
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|
| Synonyms |
octadecyl 2,2,2-trifluoroacetate; 79392-43-1; Octadecyl trifluoroacetate; Trifluoroacetic acid, n-octadecyl ester; Acetic acid, trifluoro-, octadecyl ester; 1-Octadecanol, trifluoroacetate; SCHEMBL4361492; octadecyl2,2,2-trifluoroacetate; DTXSID80335044; Trifluoroacetic acid octadecyl ester; MFCD26792329; ZINC97972219; AS-75994; CS-0152199; FT-0698986; D82730
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|
| CAS | 79392-43-1 | |
| PubChem CID | 522719 | |
| 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: | 366.5 | ALogp: | 9.9 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 18 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 25 | QED Weighted: | 0.198 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.051 | MDCK Permeability: | 0.00000983 |
| Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.001 | 20% Bioavailability (F20%): | 0.999 |
| 30% Bioavailability (F30%): | 0.998 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.033 | Plasma Protein Binding (PPB): | 98.74% |
| Volume Distribution (VD): | 3.069 | Fu: | 1.10% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.135 | CYP1A2-substrate: | 0.176 |
| CYP2C19-inhibitor: | 0.388 | CYP2C19-substrate: | 0.056 |
| CYP2C9-inhibitor: | 0.109 | CYP2C9-substrate: | 0.903 |
| CYP2D6-inhibitor: | 0.218 | CYP2D6-substrate: | 0.05 |
| CYP3A4-inhibitor: | 0.268 | CYP3A4-substrate: | 0.044 |
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ADMET: Excretion
| Clearance (CL): | 3.999 | Half-life (T1/2): | 0.019 |
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ADMET: Toxicity
| hERG Blockers: | 0.413 | Human Hepatotoxicity (H-HT): | 0.023 |
| Drug-inuced Liver Injury (DILI): | 0.207 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.019 | Maximum Recommended Daily Dose: | 0.012 |
| Skin Sensitization: | 0.805 | Carcinogencity: | 0.151 |
| Eye Corrosion: | 0.988 | Eye Irritation: | 0.97 |
| Respiratory Toxicity: | 0.957 |
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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 | ||
| ENC002300 |  |
0.959 | D00AOJ |  |
0.575 | ||
| ENC001157 |  |
0.829 | D07ILQ |  |
0.548 | ||
| ENC003065 |  |
0.779 | D00FGR |  |
0.526 | ||
| ENC003066 |  |
0.720 | D0Z5SM |  |
0.512 | ||
| ENC003041 |  |
0.707 | D05ATI |  |
0.444 | ||
| ENC001243 |  |
0.700 | D0O1PH |  |
0.417 | ||
| ENC001161 |  |
0.696 | D00STJ |  |
0.405 | ||
| ENC000424 |  |
0.693 | D0T9TJ |  |
0.355 | ||
| ENC000497 |  |
0.684 | D00MLW |  |
0.339 | ||
| ENC000527 |  |
0.667 | D0P1RL |  |
0.330 | ||