Compound information
- Natural Products
- ZC1354112
- Molecular Formula
- C19H22N4O3
- Molecular Weight
- 354.169190564 g/mol
- Structure
-
- IUPAC Name
- N-(4-nitrophenyl)-4-(2-phenylethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H22N4O3/c24-19(20-17-6-8-18(9-7-17)23(25)26)22-14-12-21(13-15-22)11-10-16-4-2-1-3-5-16/h1-9H,10-15H2,(H,20,24)
- InChI Key
- XAASGHUVBZPOLC-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCN(CCc2ccccc2)CC1
- Source
- ZINC000004750538
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| 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 | 2.989 |
| LogS | -3.643 | LogD | 3.512 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.978 | Pgp substrate | 0.957 |
| HIA | 0.971 | F20 % | 0.952 |
| F30 % | 0.734 | Caco-2 | -4.869 |
| MDCK | -4.952 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.117 | PPB | 90.917 |
| VD | 1.389 | Fu | 0.906 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.026 | CYP1A2 substrate | 0.79 |
| CYP2A6 substrate | 0.835 | CYP2B6 substrate | 0.596 |
| CYP2C19 inhibitor | 0.627 | CYP2C19 substrate | 0.868 |
| CYP2C8 substrate | 0.799 | CYP2C9 inhibitor | 0.241 |
| CYP2C9 substrate | 0.878 | CYP2D6 inhibitor | 0.537 |
| CYP2D6 substrate | 0.966 | CYP2E1 substrate | 0.904 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.277 | CL | 6.417 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.991 | Hepatotoxicity | 0.762 |
| Mutagenicity | 0.088 | Rat Oral Acute Toxicity | 0.834 |
| FDAMDD | 0.532 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.265 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.021 | Respiratory Toxicity | 0.889 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.317 | IGC50 | 3.828 |
| LC50FM | 3.652 | LC50DM | -2.194 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.489 | NR-AR-LBD | 0.241 |
| NR-AhR | 0.763 | NR-Aromatase | 0.02 |
| NR-ER | 0.326 | NR-ER-LBD | 0.411 |
| NR-PPAR-gamma | 0.15 | SR-ARE | 0.856 |
| SR-ATAD5 | 0.434 | SR-HSE | 0.121 |
| SR-MMP | 0.128 | SR-p53 | 0.17 |
Similar covalent drugs
No similar covalent drugs found for this compound.