Compound information
- Natural Products
- ZC1009867
- Molecular Formula
- C17H20ClN5O2
- Molecular Weight
- 361.13055256 g/mol
- Structure
-
- IUPAC Name
- 4-[2-(2-chlorophenoxy)ethyl]-N-pyridazin-3-yl-piperazine-1-carboxamide
- InChI
- InChI=1S/C17H20ClN5O2/c18-14-4-1-2-5-15(14)25-13-12-22-8-10-23(11-9-22)17(24)20-16-6-3-7-19-21-16/h1-7H,8-13H2,(H,20,21,24)
- InChI Key
- BQHQHOKDXQQWMB-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnn1)N1CCN(CCOc2ccccc2Cl)CC1
- Source
- ZINC000151903707
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 70.59 Å2 | LogP | 1.726 |
| LogS | -2.712 | LogD | 2.219 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.042 | Pgp substrate | 0.452 |
| HIA | 0.934 | F20 % | 0.983 |
| F30 % | 0.243 | Caco-2 | -4.697 |
| MDCK | -4.971 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.6 | PPB | 60.606 |
| VD | 0.849 | Fu | 0.746 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.809 | CYP1A2 substrate | 0.64 |
| CYP2A6 substrate | 0.623 | CYP2B6 substrate | 0.715 |
| CYP2C19 inhibitor | 0.599 | CYP2C19 substrate | 0.664 |
| CYP2C8 substrate | 0.691 | CYP2C9 inhibitor | 0.145 |
| CYP2C9 substrate | 0.906 | CYP2D6 inhibitor | 0.465 |
| CYP2D6 substrate | 0.977 | CYP2E1 substrate | 0.893 |
| CYP3A4 inhibitor | 0.012 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.328 | CL | 6.365 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.072 | Hepatotoxicity | 0.526 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.686 |
| FDAMDD | 0.236 | Skin Sensitization | 0.622 |
| Carcinogenicity | 0.104 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.618 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.042 | IGC50 | 2.381 |
| LC50FM | 1.817 | LC50DM | -3.458 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.367 | NR-AR-LBD | 0.216 |
| NR-AhR | 0.784 | NR-Aromatase | 0.021 |
| NR-ER | 0.355 | NR-ER-LBD | 0.301 |
| NR-PPAR-gamma | 0.174 | SR-ARE | 0.883 |
| SR-ATAD5 | 0.401 | SR-HSE | 0.128 |
| SR-MMP | 0.023 | SR-p53 | 0.05 |
Similar covalent drugs
No similar covalent drugs found for this compound.