Compound information
- Natural Products
- ZC2029183
- Molecular Formula
- C22H27FN4O3S
- Molecular Weight
- 446.178789944 g/mol
- Structure
-
- IUPAC Name
- N-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]piperidine-1-carboxamide
- InChI
- InChI=1S/C22H27FN4O3S/c23-20-6-2-3-7-21(20)25-14-16-27(17-15-25)31(29,30)19-10-8-18(9-11-19)24-22(28)26-12-4-1-5-13-26/h2-3,6-11H,1,4-5,12-17H2,(H,24,28)
- InChI Key
- HOKKKJDVGQPZMI-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1)N1CCCCC1
- Source
- ZINC000408589431
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 | 3.783 |
| LogS | -5.609 | LogD | 3.692 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.112 | Pgp substrate | 0.98 |
| HIA | 0.97 | F20 % | 0.994 |
| F30 % | 0.932 | Caco-2 | -4.596 |
| MDCK | -5.105 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.814 | PPB | 94.264 |
| VD | 1.138 | Fu | 1.523 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.068 | CYP1A2 substrate | 0.592 |
| CYP2A6 substrate | 0.432 | CYP2B6 substrate | 0.621 |
| CYP2C19 inhibitor | 0.677 | CYP2C19 substrate | 0.622 |
| CYP2C8 substrate | 0.73 | CYP2C9 inhibitor | 0.924 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.148 |
| CYP2D6 substrate | 0.991 | CYP2E1 substrate | 0.908 |
| CYP3A4 inhibitor | 0.208 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.353 | CL | 4.899 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.923 | Hepatotoxicity | 0.979 |
| Mutagenicity | 0.029 | Rat Oral Acute Toxicity | 0.438 |
| FDAMDD | 0.658 | Skin Sensitization | 0.039 |
| Carcinogenicity | 0.547 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.209 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.3 | IGC50 | 3.725 |
| LC50FM | -9.087 | LC50DM | -7.68 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.221 | NR-AR-LBD | 0.311 |
| NR-AhR | 0.611 | NR-Aromatase | 0.653 |
| NR-ER | 0.405 | NR-ER-LBD | 0.391 |
| NR-PPAR-gamma | 0.263 | SR-ARE | 0.851 |
| SR-ATAD5 | 0.375 | SR-HSE | 0.098 |
| SR-MMP | 0.638 | SR-p53 | 0.204 |
Similar covalent drugs
No similar covalent drugs found for this compound.