Compound information
- Natural Products
- ZC2897596
- Molecular Formula
- C23H22N4O4
- Molecular Weight
- 418.164105184 g/mol
- Structure
-
- IUPAC Name
- 4-(4-nitrophenyl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C23H22N4O4/c28-23(24-18-6-12-22(13-7-18)31-21-4-2-1-3-5-21)26-16-14-25(15-17-26)19-8-10-20(11-9-19)27(29)30/h1-13H,14-17H2,(H,24,28)
- InChI Key
- ZFYBBVDDOJIDPH-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
- Source
- ZINC000040096474
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 87.95 Å2 | LogP | 4.402 |
| LogS | -6.473 | LogD | 4.347 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.913 | Pgp substrate | 0.326 |
| HIA | 0.968 | F20 % | 0.989 |
| F30 % | 0.626 | Caco-2 | -5.026 |
| MDCK | -5.242 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.001 | PPB | 100.287 |
| VD | 0.656 | Fu | 1.958 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.01 | CYP1A2 substrate | 0.755 |
| CYP2A6 substrate | 0.53 | CYP2B6 substrate | 0.5 |
| CYP2C19 inhibitor | 0.733 | CYP2C19 substrate | 0.745 |
| CYP2C8 substrate | 0.813 | CYP2C9 inhibitor | 0.616 |
| CYP2C9 substrate | 0.608 | CYP2D6 inhibitor | 0.342 |
| CYP2D6 substrate | 0.922 | CYP2E1 substrate | 0.774 |
| CYP3A4 inhibitor | 0.149 | CYP3A4 substrate | 0.987 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.684 | CL | 2.935 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.892 | Hepatotoxicity | 0.948 |
| Mutagenicity | 0.499 | Rat Oral Acute Toxicity | 0.497 |
| FDAMDD | 0.659 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.846 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.077 | Respiratory Toxicity | 0.689 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.691 | IGC50 | 5.057 |
| LC50FM | 2.185 | LC50DM | -5.442 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.636 | NR-AR-LBD | 0.273 |
| NR-AhR | 0.816 | NR-Aromatase | 0.325 |
| NR-ER | 0.874 | NR-ER-LBD | 0.629 |
| NR-PPAR-gamma | 0.398 | SR-ARE | 0.924 |
| SR-ATAD5 | 0.804 | SR-HSE | 0.353 |
| SR-MMP | 0.914 | SR-p53 | 0.784 |
Similar covalent drugs
No similar covalent drugs found for this compound.