Compound information
- Natural Products
- ZC345412
- Molecular Formula
- C15H16N6O3
- Molecular Weight
- 328.128388372 g/mol
- Structure
-
- IUPAC Name
- N-(4-nitrophenyl)-4-pyrimidin-2-yl-piperazine-1-carboxamide
- InChI
- InChI=1S/C15H16N6O3/c22-15(18-12-2-4-13(5-3-12)21(23)24)20-10-8-19(9-11-20)14-16-6-1-7-17-14/h1-7H,8-11H2,(H,18,22)
- InChI Key
- KQDZTLVRUKVWCX-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCN(c2ncccn2)CC1
- Source
- ZINC000005041773
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 104.5 Å2 | LogP | 1.59 |
| LogS | -3.378 | LogD | 2.27 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.078 | Pgp substrate | 0.847 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.978 | Caco-2 | -4.775 |
| MDCK | -5.161 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.087 | PPB | 92.317 |
| VD | 0.51 | Fu | 0.826 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.399 | CYP1A2 substrate | 0.769 |
| CYP2A6 substrate | 0.705 | CYP2B6 substrate | 0.611 |
| CYP2C19 inhibitor | 0.185 | CYP2C19 substrate | 0.753 |
| CYP2C8 substrate | 0.745 | CYP2C9 inhibitor | 0.191 |
| CYP2C9 substrate | 0.952 | CYP2D6 inhibitor | 0.275 |
| CYP2D6 substrate | 0.93 | CYP2E1 substrate | 0.728 |
| CYP3A4 inhibitor | 0.027 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.552 | CL | 2.377 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.545 | Hepatotoxicity | 0.573 |
| Mutagenicity | 0.645 | Rat Oral Acute Toxicity | 0.598 |
| FDAMDD | 0.437 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.881 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.1 | Respiratory Toxicity | 0.937 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.592 | IGC50 | 2.611 |
| LC50FM | 0.162 | LC50DM | -3.173 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.37 | NR-AR-LBD | 0.286 |
| NR-AhR | 0.785 | NR-Aromatase | 0.038 |
| NR-ER | 0.595 | NR-ER-LBD | 0.363 |
| NR-PPAR-gamma | 0.251 | SR-ARE | 0.848 |
| SR-ATAD5 | 0.63 | SR-HSE | 0.127 |
| SR-MMP | 0.12 | SR-p53 | 0.601 |
Similar covalent drugs
No similar covalent drugs found for this compound.