NPs Basic Information
|
Name |
Triacontyl heptafluorobutyrate
|
| Molecular Formula | C34H61F7O2 | |
| IUPAC Name* |
triacontyl 2,2,3,3,4,4,4-heptafluorobutanoate
|
|
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(C(C(F)(F)F)(F)F)(F)F
|
|
| InChI |
InChI=1S/C34H61F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-43-31(42)32(35,36)33(37,38)34(39,40)41/h2-30H2,1H3
|
|
| InChIKey |
SYHLYSKOBILJEH-UHFFFAOYSA-N
|
|
| Synonyms |
Triacontyl heptafluorobutyrate; Triacontyl perfluorobutyrate; 1-Triacontanol, heptafluorobutyrate; Triacontyl 2,2,3,3,4,4,4-heptafluorobutanoate
|
|
| CAS | NA | |
| PubChem CID | 91693301 | |
| 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: | 634.8 | ALogp: | 17.9 |
| HBD: | 0 | HBA: | 9 |
| Rotatable Bonds: | 32 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 43 | QED Weighted: | 0.034 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.475 | MDCK Permeability: | 0.00000142 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.001 | 20% Bioavailability (F20%): | 1 |
| 30% Bioavailability (F30%): | 1 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0 | Plasma Protein Binding (PPB): | 108.47% |
| Volume Distribution (VD): | 5.85 | Fu: | 0.21% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.013 | CYP1A2-substrate: | 0.129 |
| CYP2C19-inhibitor: | 0.129 | CYP2C19-substrate: | 0.055 |
| CYP2C9-inhibitor: | 0.025 | CYP2C9-substrate: | 0.973 |
| CYP2D6-inhibitor: | 0.015 | CYP2D6-substrate: | 0.01 |
| CYP3A4-inhibitor: | 0.155 | CYP3A4-substrate: | 0.031 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 4.897 | Half-life (T1/2): | 0.001 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.504 | Human Hepatotoxicity (H-HT): | 0.014 |
| Drug-inuced Liver Injury (DILI): | 0.661 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.029 | Maximum Recommended Daily Dose: | 0.024 |
| Skin Sensitization: | 0.962 | Carcinogencity: | 0.024 |
| Eye Corrosion: | 0.966 | Eye Irritation: | 0.903 |
| Respiratory Toxicity: | 0.34 |
——————————————————————————————————————————
*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 |  |
0.952 | D00AOJ |  |
0.496 | ||
| ENC003067 |  |
0.867 | D00STJ |  |
0.368 | ||
| ENC003062 |  |
0.760 | D00FGR |  |
0.345 | ||
| ENC003066 |  |
0.750 | D07ILQ |  |
0.343 | ||
| ENC000437 |  |
0.688 | D0Z5SM |  |
0.318 | ||
| ENC000381 |  |
0.672 | D01NTX |  |
0.310 | ||
| ENC000443 |  |
0.664 | D0Z1QC |  |
0.300 | ||
| ENC003065 |  |
0.664 | D05ZPL |  |
0.286 | ||
| ENC000576 |  |
0.642 | D05ATI |  |
0.275 | ||
| ENC000436 |  |
0.640 | D0O1PH |  |
0.274 | ||