Compound information
- Natural Products
- ZC1936050
- Molecular Formula
- C18H16ClFN4O4
- Molecular Weight
- 406.084410892 g/mol
- Structure
-
- IUPAC Name
- 4-(4-chloro-2-nitro-benzoyl)-N-(4-fluorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H16ClFN4O4/c19-12-1-6-15(16(11-12)24(27)28)17(25)22-7-9-23(10-8-22)18(26)21-14-4-2-13(20)3-5-14/h1-6,11H,7-10H2,(H,21,26)
- InChI Key
- IAMVMMQPNJKGSJ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(F)cc1)N1CCN(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])CC1
- Source
- ZINC000030260276
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 3 |
| Heteroatom Count | 10 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 95.79 Å2 | LogP | 2.783 |
| LogS | -4.697 | LogD | 2.594 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.993 | Pgp substrate | 0.853 |
| HIA | 0.967 | F20 % | 0.993 |
| F30 % | 0.923 | Caco-2 | -4.837 |
| MDCK | -4.846 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.012 | PPB | 100.026 |
| VD | 0.978 | Fu | 1.226 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.01 | CYP1A2 substrate | 0.738 |
| CYP2A6 substrate | 0.626 | CYP2B6 substrate | 0.661 |
| CYP2C19 inhibitor | 0.776 | CYP2C19 substrate | 0.919 |
| CYP2C8 substrate | 0.91 | CYP2C9 inhibitor | 0.469 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.583 |
| CYP2D6 substrate | 0.949 | CYP2E1 substrate | 0.949 |
| CYP3A4 inhibitor | 0.363 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.374 | CL | 0.375 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.531 | Hepatotoxicity | 0.985 |
| Mutagenicity | 0.839 | Rat Oral Acute Toxicity | 0.17 |
| FDAMDD | 0.487 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.992 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.009 | Respiratory Toxicity | 0.19 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.461 | IGC50 | 3.461 |
| LC50FM | -5.286 | LC50DM | -3.573 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.494 | NR-AR-LBD | 0.296 |
| NR-AhR | 0.792 | NR-Aromatase | 0.04 |
| NR-ER | 0.527 | NR-ER-LBD | 0.468 |
| NR-PPAR-gamma | 0.261 | SR-ARE | 0.82 |
| SR-ATAD5 | 0.569 | SR-HSE | 0.15 |
| SR-MMP | 0.363 | SR-p53 | 0.611 |
Similar covalent drugs
No similar covalent drugs found for this compound.