Compound information
- Natural Products
- ZC394563
- Molecular Formula
- C11H10N4O
- Molecular Weight
- 214.08546094 g/mol
- Structure
-
- IUPAC Name
- N-[1-(4-pyridyl)pyrazol-4-yl]prop-2-enamide
- InChI
- InChI=1S/C11H10N4O/c1-2-11(16)14-9-7-13-15(8-9)10-3-5-12-6-4-10/h2-8H,1H2,(H,14,16)
- InChI Key
- WVWFJVZJNZESJV-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cnn(-c2ccncc2)c1
- Source
- ZINC000863970857
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 59.81 Å2 | LogP | 0.959 |
| LogS | -2.485 | LogD | 1.218 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.031 | Pgp substrate | 0.014 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.826 | Caco-2 | -4.602 |
| MDCK | -4.983 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.867 | PPB | 74.851 |
| VD | 0.35 | Fu | 0.384 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.715 |
| CYP2A6 substrate | 0.672 | CYP2B6 substrate | 0.719 |
| CYP2C19 inhibitor | 0.32 | CYP2C19 substrate | 0.778 |
| CYP2C8 substrate | 0.644 | CYP2C9 inhibitor | 0.378 |
| CYP2C9 substrate | 0.019 | CYP2D6 inhibitor | 0.352 |
| CYP2D6 substrate | 0.576 | CYP2E1 substrate | 0.822 |
| CYP3A4 inhibitor | 0.033 | CYP3A4 substrate | 0.925 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.666 | CL | 9.744 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.055 | Hepatotoxicity | 0.929 |
| Mutagenicity | 0.026 | Rat Oral Acute Toxicity | 0.454 |
| FDAMDD | 0.572 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.173 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.896 | Respiratory Toxicity | 0.664 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.501 | IGC50 | 2.316 |
| LC50FM | 3.913 | LC50DM | 4.135 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.142 | NR-AR-LBD | 0.225 |
| NR-AhR | 0.242 | NR-Aromatase | 0.147 |
| NR-ER | 0.65 | NR-ER-LBD | 0.427 |
| NR-PPAR-gamma | 0.823 | SR-ARE | 0.9 |
| SR-ATAD5 | 0.785 | SR-HSE | 0.423 |
| SR-MMP | 0.072 | SR-p53 | 0.711 |
Similar covalent drugs
No similar covalent drugs found for this compound.