NPs Basic Information
|
Name |
Eicosyl heptafluorobutyrate
|
| Molecular Formula | C24H41F7O2 | |
| IUPAC Name* |
icosyl 2,2,3,3,4,4,4-heptafluorobutanoate
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|
| SMILES |
CCCCCCCCCCCCCCCCCCCCOC(=O)C(C(C(F)(F)F)(F)F)(F)F
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|
| InChI |
InChI=1S/C24H41F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33-21(32)22(25,26)23(27,28)24(29,30)31/h2-20H2,1H3
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|
| InChIKey |
GZZZUVCGQHMCOJ-UHFFFAOYSA-N
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|
| Synonyms |
Eicosyl heptafluorobutyrate; Eicosyl perfluorobutyrate; 1-Eicosanol, heptafluorobutyrate; Eicosyl 2,2,3,3,4,4,4-heptafluorobutanoate
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|
| CAS | NA | |
| PubChem CID | 91693308 | |
| 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: | 494.6 | ALogp: | 12.5 |
| HBD: | 0 | HBA: | 9 |
| Rotatable Bonds: | 22 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 33 | QED Weighted: | 0.078 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.152 | MDCK Permeability: | 0.00000508 |
| Pgp-inhibitor: | 0.013 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.001 | 20% Bioavailability (F20%): | 1 |
| 30% Bioavailability (F30%): | 0.989 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.004 | Plasma Protein Binding (PPB): | 101.88% |
| Volume Distribution (VD): | 4.43 | Fu: | 0.43% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.045 | CYP1A2-substrate: | 0.181 |
| CYP2C19-inhibitor: | 0.319 | CYP2C19-substrate: | 0.069 |
| CYP2C9-inhibitor: | 0.107 | CYP2C9-substrate: | 0.942 |
| CYP2D6-inhibitor: | 0.113 | CYP2D6-substrate: | 0.03 |
| CYP3A4-inhibitor: | 0.256 | CYP3A4-substrate: | 0.083 |
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ADMET: Excretion
| Clearance (CL): | 5.132 | Half-life (T1/2): | 0.01 |
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ADMET: Toxicity
| hERG Blockers: | 0.367 | Human Hepatotoxicity (H-HT): | 0.028 |
| Drug-inuced Liver Injury (DILI): | 0.573 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.054 | Maximum Recommended Daily Dose: | 0.024 |
| Skin Sensitization: | 0.918 | Carcinogencity: | 0.056 |
| Eye Corrosion: | 0.963 | Eye Irritation: | 0.909 |
| Respiratory Toxicity: | 0.663 |
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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 | ||
| ENC003065 |  |
0.880 | D00AOJ |  |
0.554 | ||
| ENC002300 |  |
0.753 | D07ILQ |  |
0.442 | ||
| ENC003064 |  |
0.750 | D00FGR |  |
0.435 | ||
| ENC001163 |  |
0.720 | D0Z5SM |  |
0.412 | ||
| ENC003060 |  |
0.714 | D00STJ |  |
0.407 | ||
| ENC003067 |  |
0.633 | D05ATI |  |
0.356 | ||
| ENC000765 |  |
0.602 | D0O1PH |  |
0.345 | ||
| ENC001157 |  |
0.591 | D0T9TJ |  |
0.306 | ||
| ENC000282 |  |
0.590 | D00MLW |  |
0.289 | ||
| ENC000431 |  |
0.589 | D0P1RL |  |
0.278 | ||