Compound information
- Natural Products
- ZC859170
- Molecular Formula
- C16H17N5O3
- Molecular Weight
- 327.133139404 g/mol
- Structure
-
- IUPAC Name
- N-(4-nitrophenyl)-4-(2-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C16H17N5O3/c22-16(18-13-4-6-14(7-5-13)21(23)24)20-11-9-19(10-12-20)15-3-1-2-8-17-15/h1-8H,9-12H2,(H,18,22)
- InChI Key
- OTCQUPAXBIOTAP-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccccn2)CC1
- Source
- ZINC000004845295
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 | 2.364 |
| LogS | -4.532 | LogD | 2.892 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.123 | Pgp substrate | 0.907 |
| HIA | 0.97 | F20 % | 0.995 |
| F30 % | 0.934 | Caco-2 | -4.958 |
| MDCK | -5.003 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.012 | PPB | 91.201 |
| VD | 0.584 | Fu | 1.014 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.197 | CYP1A2 substrate | 0.802 |
| CYP2A6 substrate | 0.743 | CYP2B6 substrate | 0.576 |
| CYP2C19 inhibitor | 0.538 | CYP2C19 substrate | 0.81 |
| CYP2C8 substrate | 0.765 | CYP2C9 inhibitor | 0.393 |
| CYP2C9 substrate | 0.918 | CYP2D6 inhibitor | 0.311 |
| CYP2D6 substrate | 0.965 | CYP2E1 substrate | 0.926 |
| CYP3A4 inhibitor | 0.031 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.613 | CL | 2.217 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.85 | Hepatotoxicity | 0.787 |
| Mutagenicity | 0.285 | Rat Oral Acute Toxicity | 0.778 |
| FDAMDD | 0.563 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.912 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.168 | Respiratory Toxicity | 0.914 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.202 | IGC50 | 3.101 |
| LC50FM | 0.186 | LC50DM | -5.008 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.509 | NR-AR-LBD | 0.268 |
| NR-AhR | 0.874 | NR-Aromatase | 0.036 |
| NR-ER | 0.657 | NR-ER-LBD | 0.41 |
| NR-PPAR-gamma | 0.285 | SR-ARE | 0.864 |
| SR-ATAD5 | 0.702 | SR-HSE | 0.155 |
| SR-MMP | 0.585 | SR-p53 | 0.664 |
Similar covalent drugs
No similar covalent drugs found for this compound.