Compound information
- Natural Products
- ZC2220374
- Molecular Formula
- C17H17ClN4O3
- Molecular Weight
- 360.098918084 g/mol
- Structure
-
- IUPAC Name
- N-(4-chlorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H17ClN4O3/c18-13-1-3-14(4-2-13)19-17(23)21-11-9-20(10-12-21)15-5-7-16(8-6-15)22(24)25/h1-8H,9-12H2,(H,19,23)
- InChI Key
- QJYSYXNWJOBVCS-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
- Source
- ZINC000005007378
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 | 3.692 |
| LogS | -5.425 | LogD | 3.71 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.978 | Pgp substrate | 0.598 |
| HIA | 0.968 | F20 % | 0.994 |
| F30 % | 0.971 | Caco-2 | -5.04 |
| MDCK | -4.915 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.005 | PPB | 97.707 |
| VD | 0.967 | Fu | 1.582 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.039 | CYP1A2 substrate | 0.808 |
| CYP2A6 substrate | 0.725 | CYP2B6 substrate | 0.538 |
| CYP2C19 inhibitor | 0.763 | CYP2C19 substrate | 0.897 |
| CYP2C8 substrate | 0.897 | CYP2C9 inhibitor | 0.48 |
| CYP2C9 substrate | 0.995 | CYP2D6 inhibitor | 0.601 |
| CYP2D6 substrate | 0.983 | CYP2E1 substrate | 0.91 |
| CYP3A4 inhibitor | 0.16 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.514 | CL | 2.159 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.887 | Hepatotoxicity | 0.994 |
| Mutagenicity | 0.152 | Rat Oral Acute Toxicity | 0.558 |
| FDAMDD | 0.605 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.927 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.122 | Respiratory Toxicity | 0.713 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.421 | IGC50 | 4.355 |
| LC50FM | 0.452 | LC50DM | -4.626 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.59 | NR-AR-LBD | 0.269 |
| NR-AhR | 0.905 | NR-Aromatase | 0.084 |
| NR-ER | 0.675 | NR-ER-LBD | 0.576 |
| NR-PPAR-gamma | 0.416 | SR-ARE | 0.903 |
| SR-ATAD5 | 0.758 | SR-HSE | 0.183 |
| SR-MMP | 0.887 | SR-p53 | 0.775 |
Similar covalent drugs
No similar covalent drugs found for this compound.