Compound information
- Natural Products
- ZC1027874
- Molecular Formula
- C17H18FN3O3S
- Molecular Weight
- 363.105290656 g/mol
- Structure
-
- IUPAC Name
- 4-(benzenesulfonyl)-N-(4-fluorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H18FN3O3S/c18-14-6-8-15(9-7-14)19-17(22)20-10-12-21(13-11-20)25(23,24)16-4-2-1-3-5-16/h1-9H,10-13H2,(H,19,22)
- InChI Key
- UQIIEUUANQDTSQ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
- Source
- ZINC000009364445
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 69.72 Å2 | LogP | 2.466 |
| LogS | -3.732 | LogD | 2.902 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.073 | Pgp substrate | 0.922 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.973 | Caco-2 | -4.541 |
| MDCK | -4.984 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.236 | PPB | 92.311 |
| VD | 0.443 | Fu | 1.482 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.119 | CYP1A2 substrate | 0.669 |
| CYP2A6 substrate | 0.63 | CYP2B6 substrate | 0.598 |
| CYP2C19 inhibitor | 0.634 | CYP2C19 substrate | 0.805 |
| CYP2C8 substrate | 0.803 | CYP2C9 inhibitor | 0.728 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.115 |
| CYP2D6 substrate | 0.95 | CYP2E1 substrate | 0.977 |
| CYP3A4 inhibitor | 0.073 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.291 | CL | 5.432 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.375 | Hepatotoxicity | 0.968 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.298 |
| FDAMDD | 0.558 | Skin Sensitization | 0.022 |
| Carcinogenicity | 0.936 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.026 | Respiratory Toxicity | 0.158 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.416 | IGC50 | 3.209 |
| LC50FM | -2.898 | LC50DM | -2.499 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.17 | NR-AR-LBD | 0.286 |
| NR-AhR | 0.509 | NR-Aromatase | 0.343 |
| NR-ER | 0.357 | NR-ER-LBD | 0.338 |
| NR-PPAR-gamma | 0.193 | SR-ARE | 0.827 |
| SR-ATAD5 | 0.401 | SR-HSE | 0.074 |
| SR-MMP | 0.199 | SR-p53 | 0.036 |
Similar covalent drugs
No similar covalent drugs found for this compound.