Compound information
- Natural Products
- ZC85220
- Molecular Formula
- C11H14N4O3
- Molecular Weight
- 250.106590308 g/mol
- Structure
-
- IUPAC Name
- 4-(2-nitrophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C11H14N4O3/c12-11(16)14-7-5-13(6-8-14)9-3-1-2-4-10(9)15(17)18/h1-4H,5-8H2,(H2,12,16)
- InChI Key
- MPIZBGPEYSCZNM-UHFFFAOYSA-N
- SMILES
- NC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1
- Source
- ZINC000032855768
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 92.71 Å2 | LogP | 1.099 |
| LogS | -2.001 | LogD | 1.455 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.06 | Pgp substrate | 0.835 |
| HIA | 0.967 | F20 % | 0.993 |
| F30 % | 0.927 | Caco-2 | -4.504 |
| MDCK | -4.686 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.839 | PPB | 82.207 |
| VD | 0.688 | Fu | 0.419 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.013 | CYP1A2 substrate | 0.632 |
| CYP2A6 substrate | 0.701 | CYP2B6 substrate | 0.622 |
| CYP2C19 inhibitor | 0.167 | CYP2C19 substrate | 0.716 |
| CYP2C8 substrate | 0.639 | CYP2C9 inhibitor | 0.041 |
| CYP2C9 substrate | 0.868 | CYP2D6 inhibitor | 0.068 |
| CYP2D6 substrate | 0.778 | CYP2E1 substrate | 0.986 |
| CYP3A4 inhibitor | 0.013 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.222 | CL | 4.577 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.398 | Hepatotoxicity | 0.98 |
| Mutagenicity | 0.992 | Rat Oral Acute Toxicity | 0.862 |
| FDAMDD | 0.263 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.968 | Eye Corrosion | 0.008 |
| Eye Irritation | 0.298 | Respiratory Toxicity | 0.481 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.1 | IGC50 | 2.418 |
| LC50FM | 1.502 | LC50DM | -2.432 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.419 | NR-AR-LBD | 0.241 |
| NR-AhR | 0.478 | NR-Aromatase | 0.024 |
| NR-ER | 0.333 | NR-ER-LBD | 0.418 |
| NR-PPAR-gamma | 0.145 | SR-ARE | 0.673 |
| SR-ATAD5 | 0.377 | SR-HSE | 0.151 |
| SR-MMP | 0.005 | SR-p53 | 0.052 |
Similar covalent drugs
No similar covalent drugs found for this compound.