NPs Basic Information
|
Name |
Tetradecyl trifluoroacetate
|
| Molecular Formula | C16H29F3O2 | |
| IUPAC Name* |
tetradecyl 2,2,2-trifluoroacetate
|
|
| SMILES |
CCCCCCCCCCCCCCOC(=O)C(F)(F)F
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|
| InChI |
InChI=1S/C16H29F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-15(20)16(17,18)19/h2-14H2,1H3
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|
| InChIKey |
UVIFJLAXCAKUFR-UHFFFAOYSA-N
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|
| Synonyms |
Tetradecyl trifluoroacetate; Acetic acid, trifluoro-, tetradecyl ester; Trifluoroacetic acid, n-tetradecyl ester; tetradecyl 2,2,2-trifluoroacetate; 1-Tetradecanol, trifluoroacetate; DTXSID80873294; 6222-02-2
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|
| CAS | 6222-02-2 | |
| PubChem CID | 522034 | |
| 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: | 310.39 | ALogp: | 7.8 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 14 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 21 | QED Weighted: | 0.312 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.824 | MDCK Permeability: | 0.00001340 |
| Pgp-inhibitor: | 0.3 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.001 | 20% Bioavailability (F20%): | 0.999 |
| 30% Bioavailability (F30%): | 0.992 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.158 | Plasma Protein Binding (PPB): | 97.80% |
| Volume Distribution (VD): | 2.429 | Fu: | 1.35% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.413 | CYP1A2-substrate: | 0.197 |
| CYP2C19-inhibitor: | 0.591 | CYP2C19-substrate: | 0.063 |
| CYP2C9-inhibitor: | 0.243 | CYP2C9-substrate: | 0.873 |
| CYP2D6-inhibitor: | 0.113 | CYP2D6-substrate: | 0.075 |
| CYP3A4-inhibitor: | 0.325 | CYP3A4-substrate: | 0.068 |
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ADMET: Excretion
| Clearance (CL): | 3.958 | Half-life (T1/2): | 0.04 |
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ADMET: Toxicity
| hERG Blockers: | 0.296 | Human Hepatotoxicity (H-HT): | 0.027 |
| Drug-inuced Liver Injury (DILI): | 0.153 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.028 | Maximum Recommended Daily Dose: | 0.013 |
| Skin Sensitization: | 0.722 | Carcinogencity: | 0.263 |
| Eye Corrosion: | 0.99 | Eye Irritation: | 0.98 |
| Respiratory Toxicity: | 0.96 |
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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 | ||
| ENC001163 |  |
0.829 | D0Z5SM |  |
0.600 | ||
| ENC002300 |  |
0.795 | D07ILQ |  |
0.532 | ||
| ENC003041 |  |
0.778 | D05ATI |  |
0.522 | ||
| ENC001194 |  |
0.710 | D00FGR |  |
0.462 | ||
| ENC001161 |  |
0.671 | D00AOJ |  |
0.437 | ||
| ENC000424 |  |
0.667 | D0O1PH |  |
0.425 | ||
| ENC001257 |  |
0.656 | D0P1RL |  |
0.372 | ||
| ENC003065 |  |
0.640 | D0T9TJ |  |
0.345 | ||
| ENC001234 |  |
0.639 | D0AY9Q |  |
0.333 | ||
| ENC000466 |  |
0.631 | D0XN8C |  |
0.330 | ||