Compound information
- Natural Products
- ZC486285
- Molecular Formula
- C15H20N2O5S
- Molecular Weight
- 340.10929274 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-(4-acetylphenyl)sulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C15H20N2O5S/c1-3-22-15(19)16-8-10-17(11-9-16)23(20,21)14-6-4-13(5-7-14)12(2)18/h4-7H,3,8-11H2,1-2H3
- InChI Key
- MAGVTQFRQUZEPM-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)=O)cc2)CC1
- Source
- ZINC000032578944
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 83.99 Å2 | LogP | 1.26 |
| LogS | -2.644 | LogD | 1.506 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.026 | Pgp substrate | 0.024 |
| HIA | 0.977 | F20 % | 0.973 |
| F30 % | 0.5 | Caco-2 | -4.339 |
| MDCK | -4.65 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.563 | PPB | 63.327 |
| VD | 0.785 | Fu | 0.362 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.175 | CYP1A2 substrate | 0.481 |
| CYP2A6 substrate | 0.684 | CYP2B6 substrate | 0.643 |
| CYP2C19 inhibitor | 0.572 | CYP2C19 substrate | 0.819 |
| CYP2C8 substrate | 0.63 | CYP2C9 inhibitor | 0.847 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.484 | CYP2E1 substrate | 0.486 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.561 | CL | 3.835 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.146 | Hepatotoxicity | 0.305 |
| Mutagenicity | 0.328 | Rat Oral Acute Toxicity | 0.105 |
| FDAMDD | 0.042 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.35 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.041 | Respiratory Toxicity | 0.024 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.833 | IGC50 | 3.282 |
| LC50FM | 1.453 | LC50DM | 0.657 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.372 | NR-AR-LBD | 0.332 |
| NR-AhR | 0.031 | NR-Aromatase | 0.024 |
| NR-ER | 0.299 | NR-ER-LBD | 0.394 |
| NR-PPAR-gamma | 0.122 | SR-ARE | 0.267 |
| SR-ATAD5 | 0.315 | SR-HSE | 0.064 |
| SR-MMP | 0.01 | SR-p53 | 0.029 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.