Compound information
- Natural Products
- ZC1768689
- Molecular Formula
- C19H20N4O4
- Molecular Weight
- 368.14845512 g/mol
- Structure
-
- IUPAC Name
- 4-(4-acetylphenyl)-N-(4-nitrophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H20N4O4/c1-14(24)15-2-6-17(7-3-15)21-10-12-22(13-11-21)19(25)20-16-4-8-18(9-5-16)23(26)27/h2-9H,10-13H2,1H3,(H,20,25)
- InChI Key
- RKPDUPHGXIQEEB-UHFFFAOYSA-N
- SMILES
- CC(=O)c1ccc(N2CCN(C(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)cc1
- Source
- ZINC000005041999
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 95.79 Å2 | LogP | 2.374 |
| LogS | -4.415 | LogD | 3.007 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.92 | Pgp substrate | 0.904 |
| HIA | 0.968 | F20 % | 0.995 |
| F30 % | 0.9 | Caco-2 | -4.791 |
| MDCK | -4.845 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.025 | PPB | 91.928 |
| VD | 0.647 | Fu | 1.474 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.01 | CYP1A2 substrate | 0.763 |
| CYP2A6 substrate | 0.735 | CYP2B6 substrate | 0.528 |
| CYP2C19 inhibitor | 0.503 | CYP2C19 substrate | 0.823 |
| CYP2C8 substrate | 0.822 | CYP2C9 inhibitor | 0.645 |
| CYP2C9 substrate | 0.858 | CYP2D6 inhibitor | 0.137 |
| CYP2D6 substrate | 0.96 | CYP2E1 substrate | 0.793 |
| CYP3A4 inhibitor | 0.067 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.68 | CL | 0.801 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.389 | Hepatotoxicity | 0.673 |
| Mutagenicity | 0.453 | Rat Oral Acute Toxicity | 0.458 |
| FDAMDD | 0.573 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.733 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.204 | Respiratory Toxicity | 0.467 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.384 | IGC50 | 3.131 |
| LC50FM | -2.841 | LC50DM | -5.341 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.658 | NR-AR-LBD | 0.294 |
| NR-AhR | 0.771 | NR-Aromatase | 0.033 |
| NR-ER | 0.724 | NR-ER-LBD | 0.602 |
| NR-PPAR-gamma | 0.462 | SR-ARE | 0.872 |
| SR-ATAD5 | 0.799 | SR-HSE | 0.168 |
| SR-MMP | 0.718 | SR-p53 | 0.756 |
Similar covalent drugs
No similar covalent drugs found for this compound.