Compound information
- Natural Products
- ZC32402
- Molecular Formula
- C12H19N5O2
- Molecular Weight
- 265.153874848 g/mol
- Structure
-
- IUPAC Name
- 4-[(2S)-2-hydroxypropyl]-N-pyridazin-3-yl-piperazine-1-carboxamide
- InChI
- InChI=1S/C12H19N5O2/c1-10(18)9-16-5-7-17(8-6-16)12(19)14-11-3-2-4-13-15-11/h2-4,10,18H,5-9H2,1H3,(H,14,15,19)/t10-/m0/s1
- InChI Key
- GZEXNMAEAWLKAG-JTQLQIEISA-N
- SMILES
- C[C@H](O)CN1CCN(C(=O)Nc2cccnn2)CC1
- Source
- ZINC000345501838
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 81.59 Å2 | LogP | -0.317 |
| LogS | -0.167 | LogD | 0.223 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.02 | Pgp substrate | 0.988 |
| HIA | 0.135 | F20 % | 0.986 |
| F30 % | 0.545 | Caco-2 | -4.961 |
| MDCK | -5.767 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.845 | PPB | 31.523 |
| VD | 0.866 | Fu | -0.018 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.692 |
| CYP2A6 substrate | 0.876 | CYP2B6 substrate | 0.736 |
| CYP2C19 inhibitor | 0.09 | CYP2C19 substrate | 0.875 |
| CYP2C8 substrate | 0.661 | CYP2C9 inhibitor | 0.041 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.795 |
| CYP3A4 inhibitor | 0.036 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.682 | CL | 6.115 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.031 | Hepatotoxicity | 0.455 |
| Mutagenicity | 0.022 | Rat Oral Acute Toxicity | 0.128 |
| FDAMDD | 0.191 | Skin Sensitization | 0.238 |
| Carcinogenicity | 0.42 | Eye Corrosion | 0.014 |
| Eye Irritation | 0.578 | Respiratory Toxicity | 0.506 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.033 | IGC50 | 1.278 |
| LC50FM | 0.915 | LC50DM | -4.619 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.269 | NR-AR-LBD | 0.183 |
| NR-AhR | 0.022 | NR-Aromatase | 0.018 |
| NR-ER | 0.278 | NR-ER-LBD | 0.298 |
| NR-PPAR-gamma | 0.149 | SR-ARE | 0.035 |
| SR-ATAD5 | 0.369 | SR-HSE | 0.074 |
| SR-MMP | 0.008 | SR-p53 | 0.019 |
Similar covalent drugs
No similar covalent drugs found for this compound.