Compound information
- Natural Products
- ZC860410
- Molecular Formula
- C16H17N5O3
- Molecular Weight
- 327.133139404 g/mol
- Structure
-
- IUPAC Name
- 4-(2-nitrophenyl)-N-(3-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C16H17N5O3/c22-16(18-13-4-3-7-17-12-13)20-10-8-19(9-11-20)14-5-1-2-6-15(14)21(23)24/h1-7,12H,8-11H2,(H,18,22)
- InChI Key
- XEVUNPOGBFBFOR-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
- Source
- ZINC000032841250
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 91.61 Å2 | LogP | 2.066 |
| LogS | -3.081 | LogD | 2.567 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.353 | Pgp substrate | 0.372 |
| HIA | 0.968 | F20 % | 0.994 |
| F30 % | 0.937 | Caco-2 | -4.816 |
| MDCK | -4.762 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.108 | PPB | 92.747 |
| VD | 0.552 | Fu | 0.758 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.544 | CYP1A2 substrate | 0.762 |
| CYP2A6 substrate | 0.79 | CYP2B6 substrate | 0.632 |
| CYP2C19 inhibitor | 0.571 | CYP2C19 substrate | 0.72 |
| CYP2C8 substrate | 0.692 | CYP2C9 inhibitor | 0.911 |
| CYP2C9 substrate | 0.505 | CYP2D6 inhibitor | 0.523 |
| CYP2D6 substrate | 0.93 | CYP2E1 substrate | 0.966 |
| CYP3A4 inhibitor | 0.424 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.806 | CL | 4.631 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.671 | Hepatotoxicity | 0.849 |
| Mutagenicity | 0.09 | Rat Oral Acute Toxicity | 0.8 |
| FDAMDD | 0.325 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.884 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.085 | Respiratory Toxicity | 0.804 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.437 | IGC50 | 2.486 |
| LC50FM | 0.965 | LC50DM | -3.717 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.427 | NR-AR-LBD | 0.266 |
| NR-AhR | 0.87 | NR-Aromatase | 0.039 |
| NR-ER | 0.528 | NR-ER-LBD | 0.41 |
| NR-PPAR-gamma | 0.247 | SR-ARE | 0.851 |
| SR-ATAD5 | 0.582 | SR-HSE | 0.191 |
| SR-MMP | 0.321 | SR-p53 | 0.397 |
Similar covalent drugs
No similar covalent drugs found for this compound.