Compound information
- Natural Products
- ZC422217
- Molecular Formula
- C13H17FN2O4S
- Molecular Weight
- 316.089306244 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-(4-fluorophenyl)sulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C13H17FN2O4S/c1-2-20-13(17)15-7-9-16(10-8-15)21(18,19)12-5-3-11(14)4-6-12/h3-6H,2,7-10H2,1H3
- InChI Key
- PIQJBOAXNMACJP-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
- Source
- ZINC000000180457
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 66.92 Å2 | LogP | 1.775 |
| LogS | -2.788 | LogD | 2.003 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.027 | Pgp substrate | 0.019 |
| HIA | 0.978 | F20 % | 0.99 |
| F30 % | 0.933 | Caco-2 | -4.331 |
| MDCK | -4.731 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.842 | PPB | 85.424 |
| VD | 0.95 | Fu | 0.908 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.081 | CYP1A2 substrate | 0.55 |
| CYP2A6 substrate | 0.668 | CYP2B6 substrate | 0.672 |
| CYP2C19 inhibitor | 0.799 | CYP2C19 substrate | 0.824 |
| CYP2C8 substrate | 0.72 | CYP2C9 inhibitor | 0.716 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.024 |
| CYP2D6 substrate | 0.788 | CYP2E1 substrate | 0.734 |
| CYP3A4 inhibitor | 0.022 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.277 | CL | 5.475 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.153 | Hepatotoxicity | 0.931 |
| Mutagenicity | 0.341 | Rat Oral Acute Toxicity | 0.256 |
| FDAMDD | 0.329 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.894 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.036 | Respiratory Toxicity | 0.139 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.755 | IGC50 | 3.071 |
| LC50FM | 1.739 | LC50DM | 2.177 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.296 | NR-AR-LBD | 0.379 |
| NR-AhR | 0.061 | NR-Aromatase | 0.087 |
| NR-ER | 0.282 | NR-ER-LBD | 0.379 |
| NR-PPAR-gamma | 0.13 | SR-ARE | 0.444 |
| SR-ATAD5 | 0.295 | SR-HSE | 0.071 |
| SR-MMP | 0.012 | SR-p53 | 0.025 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.