Compound information
- Natural Products
- ZC230193
- Molecular Formula
- C17H23FN4O4S
- Molecular Weight
- 398.142404436 g/mol
- Structure
-
- IUPAC Name
- 4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]piperidine-1-carboxamide
- InChI
- InChI=1S/C17H23FN4O4S/c18-14-1-3-15(4-2-14)27(25,26)22-11-9-20(10-12-22)16(23)13-5-7-21(8-6-13)17(19)24/h1-4,13H,5-12H2,(H2,19,24)
- InChI Key
- ZRMWBHYMAVWCLO-UHFFFAOYSA-N
- SMILES
- NC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1
- Source
- ZINC000012811992
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 10 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 104.02 Å2 | LogP | 0.373 |
| LogS | -2.547 | LogD | 1.05 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.025 | Pgp substrate | 0.997 |
| HIA | 0.973 | F20 % | 0.991 |
| F30 % | 0.586 | Caco-2 | -4.669 |
| MDCK | -5.123 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.84 | PPB | 89.54 |
| VD | 0.51 | Fu | 0.607 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.404 |
| CYP2A6 substrate | 0.329 | CYP2B6 substrate | 0.549 |
| CYP2C19 inhibitor | 0.176 | CYP2C19 substrate | 0.718 |
| CYP2C8 substrate | 0.602 | CYP2C9 inhibitor | 0.058 |
| CYP2C9 substrate | 0.938 | CYP2D6 inhibitor | 0.013 |
| CYP2D6 substrate | 0.836 | CYP2E1 substrate | 0.672 |
| CYP3A4 inhibitor | 0.074 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.045 | CL | 3.474 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.06 | Hepatotoxicity | 0.981 |
| Mutagenicity | 0.057 | Rat Oral Acute Toxicity | 0.513 |
| FDAMDD | 0.705 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.362 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.045 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.152 | IGC50 | 2.071 |
| LC50FM | -20.185 | LC50DM | -5.369 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.333 | NR-AR-LBD | 0.316 |
| NR-AhR | 0.038 | NR-Aromatase | 0.026 |
| NR-ER | 0.237 | NR-ER-LBD | 0.375 |
| NR-PPAR-gamma | 0.111 | SR-ARE | 0.554 |
| SR-ATAD5 | 0.285 | SR-HSE | 0.095 |
| SR-MMP | 0.008 | SR-p53 | 0.05 |
Similar covalent drugs
No similar covalent drugs found for this compound.