Compound information
- Natural Products
- ZC1815351
- Molecular Formula
- C19H15FN4O2
- Molecular Weight
- 350.11790394 g/mol
- Structure
-
- IUPAC Name
- N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-1-phenyl-pyrazole-4-carboxamide
- InChI
- InChI=1S/C19H15FN4O2/c1-2-18(25)23-17-10-14(8-9-16(17)20)22-19(26)13-11-21-24(12-13)15-6-4-3-5-7-15/h2-12H,1H2,(H,22,26)(H,23,25)
- InChI Key
- KNRGSLOASBHZSJ-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cc(NC(=O)c2cnn(-c3ccccc3)c2)ccc1F
- Source
- ZINC000751447928
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 76.02 Å2 | LogP | 3.333 |
| LogS | -4.141 | LogD | 3.363 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.053 | Pgp substrate | 0.005 |
| HIA | 0.958 | F20 % | 0.989 |
| F30 % | 0.55 | Caco-2 | -5.163 |
| MDCK | -5.122 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.306 | PPB | 94.022 |
| VD | 0.585 | Fu | 1.813 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.917 | CYP1A2 substrate | 0.733 |
| CYP2A6 substrate | 0.411 | CYP2B6 substrate | 0.659 |
| CYP2C19 inhibitor | 0.63 | CYP2C19 substrate | 0.825 |
| CYP2C8 substrate | 0.794 | CYP2C9 inhibitor | 0.669 |
| CYP2C9 substrate | 0.102 | CYP2D6 inhibitor | 0.234 |
| CYP2D6 substrate | 0.764 | CYP2E1 substrate | 0.306 |
| CYP3A4 inhibitor | 0.244 | CYP3A4 substrate | 0.95 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.283 | CL | 1.854 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.034 | Hepatotoxicity | 0.968 |
| Mutagenicity | 0.62 | Rat Oral Acute Toxicity | 0.055 |
| FDAMDD | 0.671 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.202 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.105 | Respiratory Toxicity | 0.029 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.978 | IGC50 | 4.075 |
| LC50FM | 2.445 | LC50DM | 2.799 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.343 | NR-AR-LBD | 0.356 |
| NR-AhR | 0.77 | NR-Aromatase | 0.125 |
| NR-ER | 0.791 | NR-ER-LBD | 0.644 |
| NR-PPAR-gamma | 0.915 | SR-ARE | 0.93 |
| SR-ATAD5 | 0.826 | SR-HSE | 0.597 |
| SR-MMP | 0.906 | SR-p53 | 0.872 |
Similar covalent drugs
No similar covalent drugs found for this compound.