Compound information
- Natural Products
- ZC2152952
- Molecular Formula
- C18H19ClN4O3
- Molecular Weight
- 374.114568148 g/mol
- Structure
-
- IUPAC Name
- 4-(5-chloro-2-methyl-phenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H19ClN4O3/c1-13-5-6-14(19)11-17(13)21-7-9-22(10-8-21)18(24)20-15-3-2-4-16(12-15)23(25)26/h2-6,11-12H,7-10H2,1H3,(H,20,24)
- InChI Key
- NMBIHJCKTQFVEM-UHFFFAOYSA-N
- SMILES
- Cc1ccc(Cl)cc1N1CCN(C(=O)Nc2cccc([N+](=O)[O-])c2)CC1
- Source
- ZINC000002857054
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 78.72 Å2 | LogP | 4.153 |
| LogS | -5.751 | LogD | 4.139 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.936 | Pgp substrate | 0.922 |
| HIA | 0.964 | F20 % | 0.994 |
| F30 % | 0.982 | Caco-2 | -5.054 |
| MDCK | -4.875 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.017 | PPB | 100.04 |
| VD | 0.609 | Fu | 1.724 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.451 | CYP1A2 substrate | 0.74 |
| CYP2A6 substrate | 0.76 | CYP2B6 substrate | 0.667 |
| CYP2C19 inhibitor | 0.938 | CYP2C19 substrate | 0.935 |
| CYP2C8 substrate | 0.844 | CYP2C9 inhibitor | 0.828 |
| CYP2C9 substrate | 0.927 | CYP2D6 inhibitor | 0.981 |
| CYP2D6 substrate | 0.956 | CYP2E1 substrate | 0.695 |
| CYP3A4 inhibitor | 0.879 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.551 | CL | 1.805 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.912 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.015 | Rat Oral Acute Toxicity | 0.29 |
| FDAMDD | 0.533 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.913 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.051 | Respiratory Toxicity | 0.708 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.49 | IGC50 | 3.718 |
| LC50FM | 3.623 | LC50DM | -1.026 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.534 | NR-AR-LBD | 0.26 |
| NR-AhR | 0.836 | NR-Aromatase | 0.116 |
| NR-ER | 0.522 | NR-ER-LBD | 0.443 |
| NR-PPAR-gamma | 0.282 | SR-ARE | 0.863 |
| SR-ATAD5 | 0.577 | SR-HSE | 0.148 |
| SR-MMP | 0.755 | SR-p53 | 0.618 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.