Compound information
- Natural Products
- ZC769382
- Molecular Formula
- C9H7F3N2O
- Molecular Weight
- 216.051047504 g/mol
- Structure
-
- IUPAC Name
- N-[6-(trifluoromethyl)-3-pyridyl]prop-2-enamide
- InChI
- InChI=1S/C9H7F3N2O/c1-2-8(15)14-6-3-4-7(13-5-6)9(10,11)12/h2-5H,1H2,(H,14,15)
- InChI Key
- PGURIZFYPUSJMS-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(C(F)(F)F)nc1
- Source
- ZINC000214394020
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 | 2.201 |
| LogS | -2.7 | LogD | 2.313 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.02 | Pgp substrate | 0.023 |
| HIA | 0.961 | F20 % | 0.994 |
| F30 % | 0.968 | Caco-2 | -4.454 |
| MDCK | -4.662 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.661 | PPB | 80.534 |
| VD | 0.92 | Fu | 1.015 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.991 | CYP1A2 substrate | 0.596 |
| CYP2A6 substrate | 0.799 | CYP2B6 substrate | 0.629 |
| CYP2C19 inhibitor | 0.392 | CYP2C19 substrate | 0.831 |
| CYP2C8 substrate | 0.638 | CYP2C9 inhibitor | 0.066 |
| CYP2C9 substrate | 0.888 | CYP2D6 inhibitor | 0.025 |
| CYP2D6 substrate | 0.784 | CYP2E1 substrate | 0.879 |
| CYP3A4 inhibitor | 0.003 | CYP3A4 substrate | 0.946 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.252 | CL | 11.792 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.849 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.698 |
| FDAMDD | 0.657 | Skin Sensitization | 0.973 |
| Carcinogenicity | 0.015 | Eye Corrosion | 0.277 |
| Eye Irritation | 0.912 | Respiratory Toxicity | 0.807 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.171 | IGC50 | 2.99 |
| LC50FM | 3.827 | LC50DM | 5.156 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.203 | NR-AR-LBD | 0.318 |
| NR-AhR | 0.224 | NR-Aromatase | 0.113 |
| NR-ER | 0.452 | NR-ER-LBD | 0.41 |
| NR-PPAR-gamma | 0.851 | SR-ARE | 0.82 |
| SR-ATAD5 | 0.515 | SR-HSE | 0.258 |
| SR-MMP | 0.675 | SR-p53 | 0.852 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.