Compound information
- Natural Products
- ZC2892067
- Molecular Formula
- C24H24N4O3
- Molecular Weight
- 416.184840628 g/mol
- Structure
-
- IUPAC Name
- 4-benzhydryl-N-(4-nitrophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C24H24N4O3/c29-24(25-21-11-13-22(14-12-21)28(30)31)27-17-15-26(16-18-27)23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,23H,15-18H2,(H,25,29)
- InChI Key
- BDZXXRVHKUFKRP-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
- Source
- ZINC000019309270
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 78.72 Å2 | LogP | 4.149 |
| LogS | -4.752 | LogD | 4.523 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.936 | Pgp substrate | 0.74 |
| HIA | 0.972 | F20 % | 0.974 |
| F30 % | 0.468 | Caco-2 | -5.025 |
| MDCK | -4.861 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.029 | PPB | 99.242 |
| VD | 0.93 | Fu | 1.826 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.048 | CYP1A2 substrate | 0.839 |
| CYP2A6 substrate | 0.874 | CYP2B6 substrate | 0.625 |
| CYP2C19 inhibitor | 0.703 | CYP2C19 substrate | 0.879 |
| CYP2C8 substrate | 0.877 | CYP2C9 inhibitor | 0.953 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.951 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.621 |
| CYP3A4 inhibitor | 0.195 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.169 | CL | 4.507 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.976 | Hepatotoxicity | 0.923 |
| Mutagenicity | 0.064 | Rat Oral Acute Toxicity | 0.607 |
| FDAMDD | 0.428 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.329 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.016 | Respiratory Toxicity | 0.756 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.464 | IGC50 | 4.124 |
| LC50FM | 1.904 | LC50DM | -0.332 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.366 | NR-AR-LBD | 0.193 |
| NR-AhR | 0.824 | NR-Aromatase | 0.031 |
| NR-ER | 0.405 | NR-ER-LBD | 0.466 |
| NR-PPAR-gamma | 0.227 | SR-ARE | 0.886 |
| SR-ATAD5 | 0.51 | SR-HSE | 0.237 |
| SR-MMP | 0.909 | SR-p53 | 0.453 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.