Compound information
- Natural Products
- ZC766585
- Molecular Formula
- C12H10FN3O
- Molecular Weight
- 231.08079016 g/mol
- Structure
-
- IUPAC Name
- N-[1-(2-fluorophenyl)pyrazol-4-yl]prop-2-enamide
- InChI
- InChI=1S/C12H10FN3O/c1-2-12(17)15-9-7-14-16(8-9)11-6-4-3-5-10(11)13/h2-8H,1H2,(H,15,17)
- InChI Key
- ZNTSQTUZJGPLJV-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cnn(-c2ccccc2F)c1
- Source
- ZINC001262555593
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.92 Å2 | LogP | 2.394 |
| LogS | -3.284 | LogD | 2.497 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.097 | Pgp substrate | 0.003 |
| HIA | 0.96 | F20 % | 0.993 |
| F30 % | 0.839 | Caco-2 | -4.444 |
| MDCK | -4.658 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.82 | PPB | 85.608 |
| VD | 0.577 | Fu | 1.03 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.741 |
| CYP2A6 substrate | 0.752 | CYP2B6 substrate | 0.689 |
| CYP2C19 inhibitor | 0.46 | CYP2C19 substrate | 0.817 |
| CYP2C8 substrate | 0.756 | CYP2C9 inhibitor | 0.182 |
| CYP2C9 substrate | 0.08 | CYP2D6 inhibitor | 0.049 |
| CYP2D6 substrate | 0.704 | CYP2E1 substrate | 0.772 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.963 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.36 | CL | 9.426 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.986 |
| Mutagenicity | 0.106 | Rat Oral Acute Toxicity | 0.042 |
| FDAMDD | 0.437 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.363 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.825 | Respiratory Toxicity | 0.075 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.662 | IGC50 | 3.374 |
| LC50FM | 5.2 | LC50DM | 5.215 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.197 | NR-AR-LBD | 0.242 |
| NR-AhR | 0.512 | NR-Aromatase | 0.086 |
| NR-ER | 0.646 | NR-ER-LBD | 0.437 |
| NR-PPAR-gamma | 0.827 | SR-ARE | 0.889 |
| SR-ATAD5 | 0.724 | SR-HSE | 0.157 |
| SR-MMP | 0.411 | SR-p53 | 0.758 |
Similar covalent drugs
No similar covalent drugs found for this compound.