Compound information
- Natural Products
- ZC653835
- Molecular Formula
- C15H18N6O
- Molecular Weight
- 298.154209196 g/mol
- Structure
-
- IUPAC Name
- N-pyridazin-3-yl-4-(2-pyridylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C15H18N6O/c22-15(18-14-5-3-7-17-19-14)21-10-8-20(9-11-21)12-13-4-1-2-6-16-13/h1-7H,8-12H2,(H,18,19,22)
- InChI Key
- YAVZSWRPPKSGAZ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnn1)N1CCN(Cc2ccccn2)CC1
- Source
- ZINC000097163320
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 74.25 Å2 | LogP | 0.344 |
| LogS | -1.062 | LogD | 0.961 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.065 | Pgp substrate | 0.924 |
| HIA | 0.347 | F20 % | 0.987 |
| F30 % | 0.891 | Caco-2 | -4.726 |
| MDCK | -5.2 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.787 | PPB | 43.443 |
| VD | 0.852 | Fu | 0.185 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.085 | CYP1A2 substrate | 0.692 |
| CYP2A6 substrate | 0.726 | CYP2B6 substrate | 0.742 |
| CYP2C19 inhibitor | 0.385 | CYP2C19 substrate | 0.741 |
| CYP2C8 substrate | 0.704 | CYP2C9 inhibitor | 0.221 |
| CYP2C9 substrate | 0.459 | CYP2D6 inhibitor | 0.091 |
| CYP2D6 substrate | 0.994 | CYP2E1 substrate | 0.852 |
| CYP3A4 inhibitor | 0.003 | CYP3A4 substrate | 0.986 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.851 | CL | 6.325 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.065 | Hepatotoxicity | 0.55 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.65 |
| FDAMDD | 0.436 | Skin Sensitization | 0.753 |
| Carcinogenicity | 0.291 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.02 | Respiratory Toxicity | 0.766 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.41 | IGC50 | 1.64 |
| LC50FM | 0.618 | LC50DM | -5.2 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.262 | NR-AR-LBD | 0.244 |
| NR-AhR | 0.197 | NR-Aromatase | 0.021 |
| NR-ER | 0.334 | NR-ER-LBD | 0.287 |
| NR-PPAR-gamma | 0.159 | SR-ARE | 0.642 |
| SR-ATAD5 | 0.371 | SR-HSE | 0.108 |
| SR-MMP | 0.008 | SR-p53 | 0.031 |
Similar covalent drugs
No similar covalent drugs found for this compound.