Compound information
- Natural Products
- ZC2817340
- Molecular Formula
- C16H12F3NO2
- Molecular Weight
- 307.082013284 g/mol
- Structure
-
- IUPAC Name
- N-[4-[3-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide
- InChI
- InChI=1S/C16H12F3NO2/c1-2-15(21)20-12-6-8-13(9-7-12)22-14-5-3-4-11(10-14)16(17,18)19/h2-10H,1H2,(H,20,21)
- InChI Key
- XLSZSISXIYTZHQ-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(Oc2cccc(C(F)(F)F)c2)cc1
- Source
- ZINC001353216920
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 4.238 |
| LogS | -5.606 | LogD | 3.939 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.079 | Pgp substrate | 0.204 |
| HIA | 0.965 | F20 % | 0.988 |
| F30 % | 0.733 | Caco-2 | -4.834 |
| MDCK | -4.863 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.047 | PPB | 95.922 |
| VD | 1.04 | Fu | 1.958 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.756 |
| CYP2A6 substrate | 0.723 | CYP2B6 substrate | 0.647 |
| CYP2C19 inhibitor | 0.983 | CYP2C19 substrate | 0.881 |
| CYP2C8 substrate | 0.71 | CYP2C9 inhibitor | 0.82 |
| CYP2C9 substrate | 0.958 | CYP2D6 inhibitor | 0.883 |
| CYP2D6 substrate | 0.944 | CYP2E1 substrate | 0.92 |
| CYP3A4 inhibitor | 0.198 | CYP3A4 substrate | 0.935 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.258 | CL | 11.581 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.244 | Hepatotoxicity | 0.983 |
| Mutagenicity | 0.22 | Rat Oral Acute Toxicity | 0.031 |
| FDAMDD | 0.896 | Skin Sensitization | 0.75 |
| Carcinogenicity | 0.038 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.645 | Respiratory Toxicity | 0.687 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.538 | IGC50 | 4.839 |
| LC50FM | 6.208 | LC50DM | 7.072 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.307 | NR-AR-LBD | 0.264 |
| NR-AhR | 0.703 | NR-Aromatase | 0.713 |
| NR-ER | 0.806 | NR-ER-LBD | 0.608 |
| NR-PPAR-gamma | 0.9 | SR-ARE | 0.855 |
| SR-ATAD5 | 0.524 | SR-HSE | 0.315 |
| SR-MMP | 0.889 | SR-p53 | 0.865 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.