Compound information
- Natural Products
- ZC1010520
- Molecular Formula
- C17H18FN3O3S
- Molecular Weight
- 363.105290656 g/mol
- Structure
-
- IUPAC Name
- 4-(4-fluorophenyl)sulfonyl-N-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C17H18FN3O3S/c18-14-6-8-16(9-7-14)25(23,24)21-12-10-20(11-13-21)17(22)19-15-4-2-1-3-5-15/h1-9H,10-13H2,(H,19,22)
- InChI Key
- UGRZYTMSASBFBX-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
- Source
- ZINC000006729539
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 | 2.438 |
| LogS | -3.779 | LogD | 3.029 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.062 | Pgp substrate | 0.729 |
| HIA | 0.965 | F20 % | 0.994 |
| F30 % | 0.975 | Caco-2 | -4.499 |
| MDCK | -5.174 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.235 | PPB | 91.916 |
| VD | 0.467 | Fu | 1.495 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.092 | CYP1A2 substrate | 0.682 |
| CYP2A6 substrate | 0.651 | CYP2B6 substrate | 0.602 |
| CYP2C19 inhibitor | 0.722 | CYP2C19 substrate | 0.822 |
| CYP2C8 substrate | 0.814 | CYP2C9 inhibitor | 0.753 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.168 |
| CYP2D6 substrate | 0.959 | CYP2E1 substrate | 0.977 |
| CYP3A4 inhibitor | 0.055 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.307 | CL | 5.485 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.32 | Hepatotoxicity | 0.947 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.301 |
| FDAMDD | 0.597 | Skin Sensitization | 0.014 |
| Carcinogenicity | 0.91 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.014 | Respiratory Toxicity | 0.085 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.463 | IGC50 | 3.204 |
| LC50FM | -2.794 | LC50DM | -1.602 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.159 | NR-AR-LBD | 0.299 |
| NR-AhR | 0.363 | NR-Aromatase | 0.322 |
| NR-ER | 0.36 | NR-ER-LBD | 0.342 |
| NR-PPAR-gamma | 0.183 | SR-ARE | 0.819 |
| SR-ATAD5 | 0.386 | SR-HSE | 0.07 |
| SR-MMP | 0.112 | SR-p53 | 0.029 |
Similar covalent drugs
No similar covalent drugs found for this compound.