Compound information
- Natural Products
- ZC2379159
- Molecular Formula
- C15H11F3N2O2
- Molecular Weight
- 308.077262252 g/mol
- Structure
-
- IUPAC Name
- N-[4-[[5-(trifluoromethyl)-2-pyridyl]oxy]phenyl]prop-2-enamide
- InChI
- InChI=1S/C15H11F3N2O2/c1-2-13(21)20-11-4-6-12(7-5-11)22-14-8-3-10(9-19-14)15(16,17)18/h2-9H,1H2,(H,20,21)
- InChI Key
- ZNJIGYRNMSPQKV-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
- Source
- ZINC001772718343
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 51.22 Å2 | LogP | 3.639 |
| LogS | -4.513 | LogD | 3.78 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.041 | Pgp substrate | 0.16 |
| HIA | 0.958 | F20 % | 0.993 |
| F30 % | 0.896 | Caco-2 | -4.542 |
| MDCK | -4.684 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.149 | PPB | 95.048 |
| VD | 1.359 | Fu | 1.808 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.981 | CYP1A2 substrate | 0.707 |
| CYP2A6 substrate | 0.721 | CYP2B6 substrate | 0.632 |
| CYP2C19 inhibitor | 0.862 | CYP2C19 substrate | 0.881 |
| CYP2C8 substrate | 0.765 | CYP2C9 inhibitor | 0.665 |
| CYP2C9 substrate | 0.992 | CYP2D6 inhibitor | 0.115 |
| CYP2D6 substrate | 0.932 | CYP2E1 substrate | 0.408 |
| CYP3A4 inhibitor | 0.031 | CYP3A4 substrate | 0.982 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.172 | CL | 11.001 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.021 | Hepatotoxicity | 0.962 |
| Mutagenicity | 0.04 | Rat Oral Acute Toxicity | 0.09 |
| FDAMDD | 0.829 | Skin Sensitization | 0.919 |
| Carcinogenicity | 0.027 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.234 | Respiratory Toxicity | 0.835 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.721 | IGC50 | 4.253 |
| LC50FM | 5.888 | LC50DM | 6.947 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.293 | NR-AR-LBD | 0.302 |
| NR-AhR | 0.475 | NR-Aromatase | 0.82 |
| NR-ER | 0.76 | NR-ER-LBD | 0.577 |
| NR-PPAR-gamma | 0.902 | SR-ARE | 0.87 |
| SR-ATAD5 | 0.509 | SR-HSE | 0.332 |
| SR-MMP | 0.873 | SR-p53 | 0.873 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.