Compound information
- Natural Products
- ZC2159853
- Molecular Formula
- C15H11F3N2O
- Molecular Weight
- 292.082347632 g/mol
- Structure
-
- IUPAC Name
- N-[5-[3-(trifluoromethyl)phenyl]-2-pyridyl]prop-2-enamide
- InChI
- InChI=1S/C15H11F3N2O/c1-2-14(21)20-13-7-6-11(9-19-13)10-4-3-5-12(8-10)15(16,17)18/h2-9H,1H2,(H,19,20,21)
- InChI Key
- HEZHSBAZPVANNK-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(-c2cccc(C(F)(F)F)c2)cn1
- Source
- ZINC001776000160
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.99 Å2 | LogP | 3.871 |
| LogS | -4.391 | LogD | 3.917 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.119 | Pgp substrate | 0.342 |
| HIA | 0.96 | F20 % | 0.991 |
| F30 % | 0.89 | Caco-2 | -4.626 |
| MDCK | -4.841 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.062 | PPB | 97.355 |
| VD | 0.859 | Fu | 1.684 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.718 |
| CYP2A6 substrate | 0.702 | CYP2B6 substrate | 0.799 |
| CYP2C19 inhibitor | 0.901 | CYP2C19 substrate | 0.911 |
| CYP2C8 substrate | 0.653 | CYP2C9 inhibitor | 0.394 |
| CYP2C9 substrate | 0.902 | CYP2D6 inhibitor | 0.057 |
| CYP2D6 substrate | 0.942 | CYP2E1 substrate | 0.749 |
| CYP3A4 inhibitor | 0.091 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.111 | CL | 9.517 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.188 | Hepatotoxicity | 0.97 |
| Mutagenicity | 0.019 | Rat Oral Acute Toxicity | 0.13 |
| FDAMDD | 0.721 | Skin Sensitization | 0.335 |
| Carcinogenicity | 0.015 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.241 | Respiratory Toxicity | 0.211 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.535 | IGC50 | 4.408 |
| LC50FM | 5.823 | LC50DM | 6.718 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.486 | NR-AR-LBD | 0.336 |
| NR-AhR | 0.763 | NR-Aromatase | 0.451 |
| NR-ER | 0.724 | NR-ER-LBD | 0.642 |
| NR-PPAR-gamma | 0.938 | SR-ARE | 0.83 |
| SR-ATAD5 | 0.67 | SR-HSE | 0.527 |
| SR-MMP | 0.896 | SR-p53 | 0.893 |
Similar covalent drugs
No similar covalent drugs found for this compound.