Compound information
- Natural Products
- ZC1506729
- Molecular Formula
- C19H20N6O
- Molecular Weight
- 348.16985926 g/mol
- Structure
-
- IUPAC Name
- N-(1-phenylpyrazol-4-yl)-4-(4-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H20N6O/c26-19(22-16-14-21-25(15-16)18-4-2-1-3-5-18)24-12-10-23(11-13-24)17-6-8-20-9-7-17/h1-9,14-15H,10-13H2,(H,22,26)
- InChI Key
- GOQXTOOYJOXFOY-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cnn(-c2ccccc2)c1)N1CCN(c2ccncc2)CC1
- Source
- ZINC000076021560
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 66.29 Å2 | LogP | 2.035 |
| LogS | -3.796 | LogD | 2.813 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.758 | Pgp substrate | 0.302 |
| HIA | 0.967 | F20 % | 0.992 |
| F30 % | 0.958 | Caco-2 | -5.011 |
| MDCK | -5.446 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.006 | PPB | 96.21 |
| VD | 0.931 | Fu | 1.093 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.846 | CYP1A2 substrate | 0.731 |
| CYP2A6 substrate | 0.317 | CYP2B6 substrate | 0.652 |
| CYP2C19 inhibitor | 0.727 | CYP2C19 substrate | 0.621 |
| CYP2C8 substrate | 0.658 | CYP2C9 inhibitor | 0.945 |
| CYP2C9 substrate | 0.096 | CYP2D6 inhibitor | 0.58 |
| CYP2D6 substrate | 0.955 | CYP2E1 substrate | 0.794 |
| CYP3A4 inhibitor | 0.653 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.898 | CL | 6.739 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.866 | Hepatotoxicity | 0.846 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.615 |
| FDAMDD | 0.453 | Skin Sensitization | 0.988 |
| Carcinogenicity | 0.866 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.946 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.453 | IGC50 | 2.966 |
| LC50FM | -8.434 | LC50DM | -8.667 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.472 | NR-AR-LBD | 0.232 |
| NR-AhR | 0.793 | NR-Aromatase | 0.073 |
| NR-ER | 0.759 | NR-ER-LBD | 0.387 |
| NR-PPAR-gamma | 0.385 | SR-ARE | 0.892 |
| SR-ATAD5 | 0.796 | SR-HSE | 0.248 |
| SR-MMP | 0.156 | SR-p53 | 0.58 |
Similar covalent drugs
No similar covalent drugs found for this compound.