Compound information
- Natural Products
- ZC772457
- Molecular Formula
- C9H7F3N2O
- Molecular Weight
- 216.051047504 g/mol
- Structure
-
- IUPAC Name
- N-[5-(trifluoromethyl)-2-pyridyl]prop-2-enamide
- InChI
- InChI=1S/C9H7F3N2O/c1-2-8(15)14-7-4-3-6(5-13-7)9(10,11)12/h2-5H,1H2,(H,13,14,15)
- InChI Key
- QWYMJXYGBMNTTB-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(C(F)(F)F)cn1
- Source
- ZINC001772718329
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.99 Å2 | LogP | 2.235 |
| LogS | -2.965 | LogD | 2.489 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.047 | Pgp substrate | 0.173 |
| HIA | 0.96 | F20 % | 0.994 |
| F30 % | 0.948 | Caco-2 | -4.515 |
| MDCK | -4.581 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.821 | PPB | 84.296 |
| VD | 1.262 | Fu | 0.948 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.592 |
| CYP2A6 substrate | 0.721 | CYP2B6 substrate | 0.631 |
| CYP2C19 inhibitor | 0.48 | CYP2C19 substrate | 0.807 |
| CYP2C8 substrate | 0.56 | CYP2C9 inhibitor | 0.072 |
| CYP2C9 substrate | 0.643 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.803 | CYP2E1 substrate | 0.748 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 0.946 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.189 | CL | 10.031 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.826 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.428 |
| FDAMDD | 0.671 | Skin Sensitization | 0.866 |
| Carcinogenicity | 0.018 | Eye Corrosion | 0.076 |
| Eye Irritation | 0.874 | Respiratory Toxicity | 0.651 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.3 | IGC50 | 2.965 |
| LC50FM | 4.1 | LC50DM | 5.493 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.244 | NR-AR-LBD | 0.33 |
| NR-AhR | 0.383 | NR-Aromatase | 0.094 |
| NR-ER | 0.478 | NR-ER-LBD | 0.417 |
| NR-PPAR-gamma | 0.858 | SR-ARE | 0.787 |
| SR-ATAD5 | 0.546 | SR-HSE | 0.364 |
| SR-MMP | 0.544 | SR-p53 | 0.859 |
Similar covalent drugs
No similar covalent drugs found for this compound.