Compound information
- Natural Products
- ZC1329816
- Molecular Formula
- C17H18N4O3
- Molecular Weight
- 326.137890436 g/mol
- Structure
-
- IUPAC Name
- N-(4-nitrophenyl)-4-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C17H18N4O3/c22-17(18-14-6-8-16(9-7-14)21(23)24)20-12-10-19(11-13-20)15-4-2-1-3-5-15/h1-9H,10-13H2,(H,18,22)
- InChI Key
- FTTLZIRWSCVTMO-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccccc2)CC1
- Source
- ZINC000004810751
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 | 2.955 |
| LogS | -4.652 | LogD | 3.307 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.776 | Pgp substrate | 0.774 |
| HIA | 0.969 | F20 % | 0.995 |
| F30 % | 0.907 | Caco-2 | -5.024 |
| MDCK | -4.894 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.012 | PPB | 95.677 |
| VD | 0.588 | Fu | 1.41 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.028 | CYP1A2 substrate | 0.789 |
| CYP2A6 substrate | 0.768 | CYP2B6 substrate | 0.559 |
| CYP2C19 inhibitor | 0.746 | CYP2C19 substrate | 0.814 |
| CYP2C8 substrate | 0.762 | CYP2C9 inhibitor | 0.402 |
| CYP2C9 substrate | 0.739 | CYP2D6 inhibitor | 0.42 |
| CYP2D6 substrate | 0.946 | CYP2E1 substrate | 0.909 |
| CYP3A4 inhibitor | 0.054 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.73 | CL | 3.671 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.971 | Hepatotoxicity | 0.965 |
| Mutagenicity | 0.223 | Rat Oral Acute Toxicity | 0.782 |
| FDAMDD | 0.407 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.928 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.425 | Respiratory Toxicity | 0.812 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.07 | IGC50 | 3.853 |
| LC50FM | 2.262 | LC50DM | -4.348 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.514 | NR-AR-LBD | 0.252 |
| NR-AhR | 0.911 | NR-Aromatase | 0.033 |
| NR-ER | 0.697 | NR-ER-LBD | 0.485 |
| NR-PPAR-gamma | 0.294 | SR-ARE | 0.882 |
| SR-ATAD5 | 0.69 | SR-HSE | 0.168 |
| SR-MMP | 0.762 | SR-p53 | 0.649 |
Similar covalent drugs
No similar covalent drugs found for this compound.