Compound information
- Natural Products
- ZC1969797
- Molecular Formula
- C17H17ClFN3O3S
- Molecular Weight
- 397.066318304 g/mol
- Structure
-
- IUPAC Name
- 4-(4-chlorophenyl)sulfonyl-N-(4-fluorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H17ClFN3O3S/c18-13-1-7-16(8-2-13)26(24,25)22-11-9-21(10-12-22)17(23)20-15-5-3-14(19)4-6-15/h1-8H,9-12H2,(H,20,23)
- InChI Key
- BKOPGGRIZBMTBV-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
- Source
- ZINC000009459921
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 69.72 Å2 | LogP | 3.322 |
| LogS | -4.725 | LogD | 3.376 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.413 | Pgp substrate | 0.88 |
| HIA | 0.966 | F20 % | 0.993 |
| F30 % | 0.97 | Caco-2 | -4.508 |
| MDCK | -5.118 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.329 | PPB | 97.977 |
| VD | 0.467 | Fu | 1.877 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.114 | CYP1A2 substrate | 0.704 |
| CYP2A6 substrate | 0.52 | CYP2B6 substrate | 0.59 |
| CYP2C19 inhibitor | 0.762 | CYP2C19 substrate | 0.854 |
| CYP2C8 substrate | 0.913 | CYP2C9 inhibitor | 0.817 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.526 |
| CYP2D6 substrate | 0.974 | CYP2E1 substrate | 0.965 |
| CYP3A4 inhibitor | 0.265 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.14 | CL | 5.671 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.453 | Hepatotoxicity | 0.987 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.332 |
| FDAMDD | 0.593 | Skin Sensitization | 0.013 |
| Carcinogenicity | 0.884 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.136 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.554 | IGC50 | 3.665 |
| LC50FM | -5.312 | LC50DM | -2.166 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.122 | NR-AR-LBD | 0.3 |
| NR-AhR | 0.672 | NR-Aromatase | 0.709 |
| NR-ER | 0.358 | NR-ER-LBD | 0.39 |
| NR-PPAR-gamma | 0.229 | SR-ARE | 0.843 |
| SR-ATAD5 | 0.381 | SR-HSE | 0.072 |
| SR-MMP | 0.492 | SR-p53 | 0.059 |
Similar covalent drugs
No similar covalent drugs found for this compound.