NPs Basic Information
|
Name |
Eicosyl pentafluoropropionate
|
| Molecular Formula | C23H41F5O2 | |
| IUPAC Name* |
icosyl 2,2,3,3,3-pentafluoropropanoate
|
|
| SMILES |
CCCCCCCCCCCCCCCCCCCCOC(=O)C(C(F)(F)F)(F)F
|
|
| InChI |
InChI=1S/C23H41F5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30-21(29)22(24,25)23(26,27)28/h2-20H2,1H3
|
|
| InChIKey |
JGDSVZMRPCCVOK-UHFFFAOYSA-N
|
|
| Synonyms |
Eicosyl pentafluoropropionate; 1-Eicosanol, pentafluoropropionate; Eicosyl 2,2,3,3,3-pentafluoropropanoate
|
|
| CAS | NA | |
| PubChem CID | 91693304 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 444.6 | ALogp: | 11.7 |
| HBD: | 0 | HBA: | 7 |
| Rotatable Bonds: | 21 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 30 | QED Weighted: | 0.096 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.154 | MDCK Permeability: | 0.00000647 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.001 | 20% Bioavailability (F20%): | 1 |
| 30% Bioavailability (F30%): | 0.997 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.007 | Plasma Protein Binding (PPB): | 100.55% |
| Volume Distribution (VD): | 4.031 | Fu: | 0.64% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.058 | CYP1A2-substrate: | 0.17 |
| CYP2C19-inhibitor: | 0.244 | CYP2C19-substrate: | 0.058 |
| CYP2C9-inhibitor: | 0.081 | CYP2C9-substrate: | 0.928 |
| CYP2D6-inhibitor: | 0.156 | CYP2D6-substrate: | 0.044 |
| CYP3A4-inhibitor: | 0.253 | CYP3A4-substrate: | 0.049 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 4.746 | Half-life (T1/2): | 0.013 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.388 | Human Hepatotoxicity (H-HT): | 0.024 |
| Drug-inuced Liver Injury (DILI): | 0.441 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.037 | Maximum Recommended Daily Dose: | 0.02 |
| Skin Sensitization: | 0.89 | Carcinogencity: | 0.066 |
| Eye Corrosion: | 0.963 | Eye Irritation: | 0.91 |
| Respiratory Toxicity: | 0.748 |
——————————————————————————————————————————
*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 | ||
| ENC003066 |  |
0.880 | D00AOJ |  |
0.596 | ||
| ENC002300 |  |
0.814 | D07ILQ |  |
0.474 | ||
| ENC001163 |  |
0.779 | D00FGR |  |
0.463 | ||
| ENC003067 |  |
0.697 | D0Z5SM |  |
0.442 | ||
| ENC003064 |  |
0.664 | D00STJ |  |
0.428 | ||
| ENC000765 |  |
0.646 | D05ATI |  |
0.383 | ||
| ENC001157 |  |
0.640 | D0O1PH |  |
0.367 | ||
| ENC000431 |  |
0.636 | D0T9TJ |  |
0.321 | ||
| ENC000430 |  |
0.636 | D00MLW |  |
0.305 | ||
| ENC000282 |  |
0.634 | D0P1RL |  |
0.294 | ||