Compound information
- Natural Products
- ZC526730
- Molecular Formula
- C14H16ClFN2O3S
- Molecular Weight
- 346.055419272 g/mol
- Structure
-
- IUPAC Name
- [4-(3-chloro-4-fluoro-phenyl)sulfonylpiperazin-1-yl]-cyclopropyl-methanone
- InChI
- InChI=1S/C14H16ClFN2O3S/c15-12-9-11(3-4-13(12)16)22(20,21)18-7-5-17(6-8-18)14(19)10-1-2-10/h3-4,9-10H,1-2,5-8H2
- InChI Key
- MFIFXSKOBMGFLQ-UHFFFAOYSA-N
- SMILES
- O=C(C1CC1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
- Source
- ZINC000014093877
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 57.69 Å2 | LogP | 2.079 |
| LogS | -3.363 | LogD | 2.404 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.041 | Pgp substrate | 0.261 |
| HIA | 0.968 | F20 % | 0.992 |
| F30 % | 0.868 | Caco-2 | -4.41 |
| MDCK | -4.945 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.99 | PPB | 98.536 |
| VD | 1.054 | Fu | 0.848 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.052 | CYP1A2 substrate | 0.456 |
| CYP2A6 substrate | 0.478 | CYP2B6 substrate | 0.657 |
| CYP2C19 inhibitor | 0.907 | CYP2C19 substrate | 0.754 |
| CYP2C8 substrate | 0.665 | CYP2C9 inhibitor | 0.282 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.558 | CYP2E1 substrate | 0.25 |
| CYP3A4 inhibitor | 0.312 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.09 | CL | 5.992 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.37 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.217 |
| FDAMDD | 0.786 | Skin Sensitization | 0.005 |
| Carcinogenicity | 0.845 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.241 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.506 | IGC50 | 3.579 |
| LC50FM | -7.854 | LC50DM | 3.774 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.201 | NR-AR-LBD | 0.371 |
| NR-AhR | 0.092 | NR-Aromatase | 0.519 |
| NR-ER | 0.329 | NR-ER-LBD | 0.405 |
| NR-PPAR-gamma | 0.157 | SR-ARE | 0.64 |
| SR-ATAD5 | 0.29 | SR-HSE | 0.11 |
| SR-MMP | 0.014 | SR-p53 | 0.035 |
Similar covalent drugs
No similar covalent drugs found for this compound.