NPs Basic Information
|
Name |
Dotriacontyl pentafluoropropionate
|
| Molecular Formula | C35H65F5O2 | |
| IUPAC Name* |
dotriacontyl 2,2,3,3,3-pentafluoropropanoate
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|
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(C(F)(F)F)(F)F
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|
| InChI |
InChI=1S/C35H65F5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-42-33(41)34(36,37)35(38,39)40/h2-32H2,1H3
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|
| InChIKey |
QJTLRFYOMMIMKF-UHFFFAOYSA-N
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|
| Synonyms |
Dotriacontyl pentafluoropropionate; 1-Dotriacontanol, pentafluoropropionate; Dotriacontyl 2,2,3,3,3-pentafluoropropanoate
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|
| CAS | NA | |
| PubChem CID | 91693314 | |
| 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: | 612.9 | ALogp: | 18.2 |
| HBD: | 0 | HBA: | 7 |
| Rotatable Bonds: | 33 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 42 | QED Weighted: | 0.034 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.497 | MDCK Permeability: | 0.00000125 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.001 | 20% Bioavailability (F20%): | 0.999 |
| 30% Bioavailability (F30%): | 1 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0 | Plasma Protein Binding (PPB): | 107.52% |
| Volume Distribution (VD): | 5.681 | Fu: | 0.29% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.013 | CYP1A2-substrate: | 0.114 |
| CYP2C19-inhibitor: | 0.091 | CYP2C19-substrate: | 0.046 |
| CYP2C9-inhibitor: | 0.014 | CYP2C9-substrate: | 0.969 |
| CYP2D6-inhibitor: | 0.015 | CYP2D6-substrate: | 0.011 |
| CYP3A4-inhibitor: | 0.135 | CYP3A4-substrate: | 0.013 |
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ADMET: Excretion
| Clearance (CL): | 4.534 | Half-life (T1/2): | 0.002 |
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ADMET: Toxicity
| hERG Blockers: | 0.589 | Human Hepatotoxicity (H-HT): | 0.011 |
| Drug-inuced Liver Injury (DILI): | 0.54 | AMES Toxicity: | 0.003 |
| Rat Oral Acute Toxicity: | 0.014 | Maximum Recommended Daily Dose: | 0.018 |
| Skin Sensitization: | 0.965 | Carcinogencity: | 0.024 |
| Eye Corrosion: | 0.966 | Eye Irritation: | 0.903 |
| Respiratory Toxicity: | 0.326 |
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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 | ||
| ENC003060 |  |
0.914 | D00AOJ |  |
0.500 | ||
| ENC003062 |  |
0.869 | D00STJ |  |
0.371 | ||
| ENC003064 |  |
0.867 | D00FGR |  |
0.347 | ||
| ENC000576 |  |
0.724 | D07ILQ |  |
0.346 | ||
| ENC000381 |  |
0.718 | D01NTX |  |
0.321 | ||
| ENC000438 |  |
0.708 | D0Z5SM |  |
0.321 | ||
| ENC003065 |  |
0.697 | D0Z1QC |  |
0.314 | ||
| ENC000437 |  |
0.694 | D05ZPL |  |
0.288 | ||
| ENC000443 |  |
0.669 | D06KDP |  |
0.281 | ||
| ENC001204 |  |
0.662 | D05ATI |  |
0.277 | ||