NPs Basic Information
|
Name |
2-Trifluoroacetoxypentadecane
|
| Molecular Formula | C17H31F3O2 | |
| IUPAC Name* |
pentadecan-2-yl 2,2,2-trifluoroacetate
|
|
| SMILES |
CCCCCCCCCCCCCC(C)OC(=O)C(F)(F)F
|
|
| InChI |
InChI=1S/C17H31F3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)22-16(21)17(18,19)20/h15H,3-14H2,1-2H3
|
|
| InChIKey |
WXHUZOPRFWGWKP-UHFFFAOYSA-N
|
|
| Synonyms |
2-Trifluoroacetoxypentadecane; DTXSID001015903; 1-Methyltetradecyl trifluoroacetate #; 959258-29-8
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|
| CAS | 959258-29-8 | |
| PubChem CID | 534405 | |
| 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: | 324.4 | ALogp: | 8.3 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 14 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 22 | QED Weighted: | 0.298 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.716 | MDCK Permeability: | 0.00001330 |
| Pgp-inhibitor: | 0.648 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.001 | 20% Bioavailability (F20%): | 0.998 |
| 30% Bioavailability (F30%): | 0.975 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.162 | Plasma Protein Binding (PPB): | 98.27% |
| Volume Distribution (VD): | 2.269 | Fu: | 1.28% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.263 | CYP1A2-substrate: | 0.199 |
| CYP2C19-inhibitor: | 0.457 | CYP2C19-substrate: | 0.065 |
| CYP2C9-inhibitor: | 0.21 | CYP2C9-substrate: | 0.882 |
| CYP2D6-inhibitor: | 0.078 | CYP2D6-substrate: | 0.06 |
| CYP3A4-inhibitor: | 0.319 | CYP3A4-substrate: | 0.088 |
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ADMET: Excretion
| Clearance (CL): | 3.906 | Half-life (T1/2): | 0.032 |
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ADMET: Toxicity
| hERG Blockers: | 0.151 | Human Hepatotoxicity (H-HT): | 0.18 |
| Drug-inuced Liver Injury (DILI): | 0.418 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.033 | Maximum Recommended Daily Dose: | 0.026 |
| Skin Sensitization: | 0.775 | Carcinogencity: | 0.402 |
| Eye Corrosion: | 0.99 | Eye Irritation: | 0.964 |
| Respiratory Toxicity: | 0.966 |
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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 | ||
| ENC001157 |  |
0.710 | D0Z5SM |  |
0.481 | ||
| ENC000247 |  |
0.614 | D05ATI |  |
0.466 | ||
| ENC001163 |  |
0.605 | D07ILQ |  |
0.463 | ||
| ENC000642 |  |
0.591 | D0P1RL |  |
0.409 | ||
| ENC000803 |  |
0.588 | D0O1PH |  |
0.400 | ||
| ENC000604 |  |
0.588 | D00FGR |  |
0.392 | ||
| ENC003041 |  |
0.585 | D0T9TJ |  |
0.386 | ||
| ENC002300 |  |
0.583 | D00AOJ |  |
0.380 | ||
| ENC002092 |  |
0.569 | D00MLW |  |
0.333 | ||
| ENC000378 |  |
0.567 | D0G2KD |  |
0.326 | ||