Compound information
- Natural Products
- ZC1354141
- Molecular Formula
- C18H20N4O4
- Molecular Weight
- 356.14845512 g/mol
- Structure
-
- IUPAC Name
- 4-(2-methoxyphenyl)-N-(4-nitrophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H20N4O4/c1-26-17-5-3-2-4-16(17)20-10-12-21(13-11-20)18(23)19-14-6-8-15(9-7-14)22(24)25/h2-9H,10-13H2,1H3,(H,19,23)
- InChI Key
- IWJCKYJUYFYUGO-UHFFFAOYSA-N
- SMILES
- COc1ccccc1N1CCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)CC1
- Source
- ZINC000004845189
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 87.95 Å2 | LogP | 3.042 |
| LogS | -4.928 | LogD | 3.228 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.541 | Pgp substrate | 0.925 |
| HIA | 0.97 | F20 % | 0.995 |
| F30 % | 0.856 | Caco-2 | -4.881 |
| MDCK | -4.989 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.021 | PPB | 94.448 |
| VD | 0.693 | Fu | 1.264 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.018 | CYP1A2 substrate | 0.777 |
| CYP2A6 substrate | 0.762 | CYP2B6 substrate | 0.542 |
| CYP2C19 inhibitor | 0.787 | CYP2C19 substrate | 0.83 |
| CYP2C8 substrate | 0.799 | CYP2C9 inhibitor | 0.673 |
| CYP2C9 substrate | 0.99 | CYP2D6 inhibitor | 0.308 |
| CYP2D6 substrate | 0.972 | CYP2E1 substrate | 0.931 |
| CYP3A4 inhibitor | 0.362 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.672 | CL | 5.91 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.967 | Hepatotoxicity | 0.963 |
| Mutagenicity | 0.323 | Rat Oral Acute Toxicity | 0.742 |
| FDAMDD | 0.393 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.928 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.1 | Respiratory Toxicity | 0.779 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.236 | IGC50 | 3.654 |
| LC50FM | 1.938 | LC50DM | -4.822 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.596 | NR-AR-LBD | 0.261 |
| NR-AhR | 0.892 | NR-Aromatase | 0.065 |
| NR-ER | 0.59 | NR-ER-LBD | 0.457 |
| NR-PPAR-gamma | 0.253 | SR-ARE | 0.853 |
| SR-ATAD5 | 0.688 | SR-HSE | 0.123 |
| SR-MMP | 0.762 | SR-p53 | 0.695 |
Similar covalent drugs
No similar covalent drugs found for this compound.