NPs Basic Information
|
Name |
Octatriacontyl pentafluoropropionate
|
| Molecular Formula | C41H77F5O2 | |
| IUPAC Name* |
octatriacontyl 2,2,3,3,3-pentafluoropropanoate
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|
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(C(F)(F)F)(F)F
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|
| InChI |
InChI=1S/C41H77F5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-48-39(47)40(42,43)41(44,45)46/h2-38H2,1H3
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|
| InChIKey |
YWJGNYMMXDJUCM-UHFFFAOYSA-N
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|
| Synonyms |
Octatriacontyl pentafluoropropionate; 1-Octatriacontanol, pentafluoropropionate; Octatriacontyl 2,2,3,3,3-pentafluoropropanoate
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|
| CAS | NA | |
| PubChem CID | 91693082 | |
| 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: | 697.0 | ALogp: | 21.4 |
| HBD: | 0 | HBA: | 7 |
| Rotatable Bonds: | 39 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 48 | QED Weighted: | 0.029 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.643 | MDCK Permeability: | 0.00000046 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.001 | 20% Bioavailability (F20%): | 0.996 |
| 30% Bioavailability (F30%): | 1 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0 | Plasma Protein Binding (PPB): | 111.71% |
| Volume Distribution (VD): | 6.476 | Fu: | 0.18% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.006 | CYP1A2-substrate: | 0.093 |
| CYP2C19-inhibitor: | 0.063 | CYP2C19-substrate: | 0.041 |
| CYP2C9-inhibitor: | 0.005 | CYP2C9-substrate: | 0.98 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.005 |
| CYP3A4-inhibitor: | 0.089 | CYP3A4-substrate: | 0.007 |
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ADMET: Excretion
| Clearance (CL): | 4.43 | Half-life (T1/2): | 0.001 |
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ADMET: Toxicity
| hERG Blockers: | 0.61 | Human Hepatotoxicity (H-HT): | 0.008 |
| Drug-inuced Liver Injury (DILI): | 0.595 | AMES Toxicity: | 0.003 |
| Rat Oral Acute Toxicity: | 0.009 | Maximum Recommended Daily Dose: | 0.019 |
| Skin Sensitization: | 0.977 | Carcinogencity: | 0.015 |
| Eye Corrosion: | 0.969 | Eye Irritation: | 0.9 |
| Respiratory Toxicity: | 0.202 |
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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 | ||
| ENC003067 |  |
0.869 | D00AOJ |  |
0.437 | ||
| ENC003060 |  |
0.801 | D00STJ |  |
0.335 | ||
| ENC003064 |  |
0.760 | D01NTX |  |
0.319 | ||
| ENC000541 |  |
0.759 | D00FGR |  |
0.309 | ||
| ENC001204 |  |
0.754 | D0Z1QC |  |
0.306 | ||
| ENC000559 |  |
0.701 | D07ILQ |  |
0.305 | ||
| ENC000438 |  |
0.690 | D06KDP |  |
0.292 | ||
| ENC000576 |  |
0.669 | D0Z5SM |  |
0.282 | ||
| ENC000381 |  |
0.627 | D05ZPL |  |
0.262 | ||
| ENC003065 |  |
0.606 | D0O1PH |  |
0.245 | ||