Compound information
- Natural Products
- ZC1329680
- Molecular Formula
- C17H18N4O3
- Molecular Weight
- 326.137890436 g/mol
- Structure
-
- IUPAC Name
- 4-(4-nitrophenyl)-N-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C17H18N4O3/c22-17(18-14-4-2-1-3-5-14)20-12-10-19(11-13-20)15-6-8-16(9-7-15)21(23)24/h1-9H,10-13H2,(H,18,22)
- InChI Key
- WAVIJVJGPBPSPG-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
- Source
- ZINC000003879692
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 78.72 Å2 | LogP | 2.932 |
| LogS | -4.745 | LogD | 3.352 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.681 | Pgp substrate | 0.503 |
| HIA | 0.968 | F20 % | 0.995 |
| F30 % | 0.942 | Caco-2 | -4.996 |
| MDCK | -4.912 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.014 | PPB | 95.724 |
| VD | 0.59 | Fu | 1.418 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.07 | CYP1A2 substrate | 0.784 |
| CYP2A6 substrate | 0.773 | CYP2B6 substrate | 0.561 |
| CYP2C19 inhibitor | 0.701 | CYP2C19 substrate | 0.824 |
| CYP2C8 substrate | 0.768 | CYP2C9 inhibitor | 0.463 |
| CYP2C9 substrate | 0.685 | CYP2D6 inhibitor | 0.496 |
| CYP2D6 substrate | 0.948 | CYP2E1 substrate | 0.911 |
| CYP3A4 inhibitor | 0.085 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.752 | CL | 3.378 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.967 | Hepatotoxicity | 0.96 |
| Mutagenicity | 0.341 | Rat Oral Acute Toxicity | 0.795 |
| FDAMDD | 0.424 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.938 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.447 | Respiratory Toxicity | 0.841 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.097 | IGC50 | 3.794 |
| LC50FM | 2.096 | LC50DM | -4.505 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.584 | NR-AR-LBD | 0.241 |
| NR-AhR | 0.881 | NR-Aromatase | 0.039 |
| NR-ER | 0.723 | NR-ER-LBD | 0.508 |
| NR-PPAR-gamma | 0.307 | SR-ARE | 0.895 |
| SR-ATAD5 | 0.739 | SR-HSE | 0.165 |
| SR-MMP | 0.64 | SR-p53 | 0.639 |
Similar covalent drugs
No similar covalent drugs found for this compound.