Compound information
- Natural Products
- ZC1961064
- Molecular Formula
- C17H17ClFN3O3S
- Molecular Weight
- 397.066318304 g/mol
- Structure
-
- IUPAC Name
- N-(4-chlorophenyl)-4-(4-fluorophenyl)sulfonyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C17H17ClFN3O3S/c18-13-1-5-15(6-2-13)20-17(23)21-9-11-22(12-10-21)26(24,25)16-7-3-14(19)4-8-16/h1-8H,9-12H2,(H,20,23)
- InChI Key
- LRECUXXGJJTUQX-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
- Source
- ZINC000009497512
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 | 0.335 | Pgp substrate | 0.818 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.97 | Caco-2 | -4.477 |
| MDCK | -5.165 |
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 | 0.112 | CYP1A2 substrate | 0.702 |
| CYP2A6 substrate | 0.516 | CYP2B6 substrate | 0.586 |
| CYP2C19 inhibitor | 0.746 | CYP2C19 substrate | 0.847 |
| CYP2C8 substrate | 0.912 | CYP2C9 inhibitor | 0.776 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.492 |
| CYP2D6 substrate | 0.973 | CYP2E1 substrate | 0.963 |
| CYP3A4 inhibitor | 0.283 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.14 | CL | 5.671 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.458 | Hepatotoxicity | 0.985 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.332 |
| FDAMDD | 0.607 | Skin Sensitization | 0.008 |
| Carcinogenicity | 0.868 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.102 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.575 | IGC50 | 3.6 |
| LC50FM | -5.154 | LC50DM | -2.108 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.122 | NR-AR-LBD | 0.295 |
| NR-AhR | 0.673 | NR-Aromatase | 0.709 |
| NR-ER | 0.354 | NR-ER-LBD | 0.38 |
| NR-PPAR-gamma | 0.231 | SR-ARE | 0.843 |
| SR-ATAD5 | 0.382 | SR-HSE | 0.071 |
| SR-MMP | 0.542 | SR-p53 | 0.061 |
Similar covalent drugs
No similar covalent drugs found for this compound.