Compound information
- Natural Products
- ZC2221192
- Molecular Formula
- C17H17ClN4O3
- Molecular Weight
- 360.098918084 g/mol
- Structure
-
- IUPAC Name
- 4-(3-chlorophenyl)-N-(4-nitrophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H17ClN4O3/c18-13-2-1-3-16(12-13)20-8-10-21(11-9-20)17(23)19-14-4-6-15(7-5-14)22(24)25/h1-7,12H,8-11H2,(H,19,23)
- InChI Key
- QXIPRMYTJMQHMJ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCN(c2cccc(Cl)c2)CC1
- Source
- ZINC000005331306
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 78.72 Å2 | LogP | 3.685 |
| LogS | -5.411 | LogD | 3.818 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.977 | Pgp substrate | 0.923 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.973 | Caco-2 | -5.002 |
| MDCK | -5.014 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.01 | PPB | 99.595 |
| VD | 0.693 | Fu | 1.626 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.295 | CYP1A2 substrate | 0.786 |
| CYP2A6 substrate | 0.756 | CYP2B6 substrate | 0.62 |
| CYP2C19 inhibitor | 0.878 | CYP2C19 substrate | 0.929 |
| CYP2C8 substrate | 0.862 | CYP2C9 inhibitor | 0.457 |
| CYP2C9 substrate | 0.826 | CYP2D6 inhibitor | 0.804 |
| CYP2D6 substrate | 0.971 | CYP2E1 substrate | 0.897 |
| CYP3A4 inhibitor | 0.374 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.631 | CL | 1.595 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.938 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.085 | Rat Oral Acute Toxicity | 0.514 |
| FDAMDD | 0.681 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.918 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.21 | Respiratory Toxicity | 0.827 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.315 | IGC50 | 4.115 |
| LC50FM | 2.129 | LC50DM | -3.983 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.551 | NR-AR-LBD | 0.285 |
| NR-AhR | 0.909 | NR-Aromatase | 0.052 |
| NR-ER | 0.642 | NR-ER-LBD | 0.476 |
| NR-PPAR-gamma | 0.35 | SR-ARE | 0.888 |
| SR-ATAD5 | 0.712 | SR-HSE | 0.16 |
| SR-MMP | 0.867 | SR-p53 | 0.719 |
Similar covalent drugs
No similar covalent drugs found for this compound.