Compound information
- Natural Products
- ZC2023129
- Molecular Formula
- C22H27FN4O3S
- Molecular Weight
- 446.178789944 g/mol
- Structure
-
- IUPAC Name
- N-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]piperidine-1-carboxamide
- InChI
- InChI=1S/C22H27FN4O3S/c23-18-4-8-20(9-5-18)25-14-16-27(17-15-25)31(29,30)21-10-6-19(7-11-21)24-22(28)26-12-2-1-3-13-26/h4-11H,1-3,12-17H2,(H,24,28)
- InChI Key
- SVIRCZYTIASODO-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)N1CCCCC1
- Source
- ZINC000408594558
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 4 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 72.96 Å2 | LogP | 3.709 |
| LogS | -5.421 | LogD | 3.558 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.631 | Pgp substrate | 0.981 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.974 | Caco-2 | -4.584 |
| MDCK | -5.214 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.749 | PPB | 93.441 |
| VD | 1.208 | Fu | 1.631 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.056 | CYP1A2 substrate | 0.613 |
| CYP2A6 substrate | 0.388 | CYP2B6 substrate | 0.561 |
| CYP2C19 inhibitor | 0.485 | CYP2C19 substrate | 0.716 |
| CYP2C8 substrate | 0.804 | CYP2C9 inhibitor | 0.855 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.145 |
| CYP2D6 substrate | 0.992 | CYP2E1 substrate | 0.833 |
| CYP3A4 inhibitor | 0.332 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.282 | CL | 4.479 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.897 | Hepatotoxicity | 0.971 |
| Mutagenicity | 0.014 | Rat Oral Acute Toxicity | 0.449 |
| FDAMDD | 0.607 | Skin Sensitization | 0.011 |
| Carcinogenicity | 0.778 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.318 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.341 | IGC50 | 3.838 |
| LC50FM | -12.131 | LC50DM | -7.885 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.205 | NR-AR-LBD | 0.316 |
| NR-AhR | 0.623 | NR-Aromatase | 0.71 |
| NR-ER | 0.467 | NR-ER-LBD | 0.423 |
| NR-PPAR-gamma | 0.313 | SR-ARE | 0.877 |
| SR-ATAD5 | 0.389 | SR-HSE | 0.099 |
| SR-MMP | 0.666 | SR-p53 | 0.439 |
Similar covalent drugs
No similar covalent drugs found for this compound.