Compound information
- Natural Products
- ZC1354199
- Molecular Formula
- C18H20N4O4
- Molecular Weight
- 356.14845512 g/mol
- Structure
-
- IUPAC Name
- N-(4-methoxyphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H20N4O4/c1-26-17-8-2-14(3-9-17)19-18(23)21-12-10-20(11-13-21)15-4-6-16(7-5-15)22(24)25/h2-9H,10-13H2,1H3,(H,19,23)
- InChI Key
- BTOUAEVJKDGETI-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
- Source
- ZINC000004688559
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 | 2.969 |
| LogS | -5.073 | LogD | 3.322 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.708 | Pgp substrate | 0.903 |
| HIA | 0.968 | F20 % | 0.994 |
| F30 % | 0.856 | Caco-2 | -5.033 |
| MDCK | -4.924 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.011 | PPB | 94.505 |
| VD | 0.651 | Fu | 1.41 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.005 | CYP1A2 substrate | 0.777 |
| CYP2A6 substrate | 0.73 | CYP2B6 substrate | 0.516 |
| CYP2C19 inhibitor | 0.538 | CYP2C19 substrate | 0.853 |
| CYP2C8 substrate | 0.831 | CYP2C9 inhibitor | 0.485 |
| CYP2C9 substrate | 0.991 | CYP2D6 inhibitor | 0.218 |
| CYP2D6 substrate | 0.985 | CYP2E1 substrate | 0.908 |
| CYP3A4 inhibitor | 0.3 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.631 | CL | 5.283 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.971 | Hepatotoxicity | 0.969 |
| Mutagenicity | 0.408 | Rat Oral Acute Toxicity | 0.693 |
| FDAMDD | 0.553 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.885 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.12 | Respiratory Toxicity | 0.858 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.242 | IGC50 | 3.809 |
| LC50FM | -0.78 | LC50DM | -6.268 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.714 | NR-AR-LBD | 0.265 |
| NR-AhR | 0.833 | NR-Aromatase | 0.063 |
| NR-ER | 0.727 | NR-ER-LBD | 0.548 |
| NR-PPAR-gamma | 0.309 | SR-ARE | 0.898 |
| SR-ATAD5 | 0.805 | SR-HSE | 0.118 |
| SR-MMP | 0.735 | SR-p53 | 0.744 |
Similar covalent drugs
No similar covalent drugs found for this compound.