Compound information
- Natural Products
- ZC1606700
- Molecular Formula
- C22H25N3O6S
- Molecular Weight
- 459.14640652 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-[4-[(4-acetylphenyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C22H25N3O6S/c1-3-31-22(28)24-12-14-25(15-13-24)32(29,30)20-10-6-18(7-11-20)21(27)23-19-8-4-17(5-9-19)16(2)26/h4-11H,3,12-15H2,1-2H3,(H,23,27)
- InChI Key
- QUTXCNZOYSFJMU-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(C(C)=O)cc3)cc2)CC1
- Source
- ZINC000016837280
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 32 | Ring Count | 3 |
| Heteroatom Count | 10 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 113.09 Å2 | LogP | 2.172 |
| LogS | -4.396 | LogD | 2.652 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.034 | Pgp substrate | 0.192 |
| HIA | 0.97 | F20 % | 0.984 |
| F30 % | 0.357 | Caco-2 | -4.482 |
| MDCK | -4.851 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.1 | PPB | 73.933 |
| VD | 0.882 | Fu | 1.402 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.071 | CYP1A2 substrate | 0.542 |
| CYP2A6 substrate | 0.511 | CYP2B6 substrate | 0.571 |
| CYP2C19 inhibitor | 0.256 | CYP2C19 substrate | 0.796 |
| CYP2C8 substrate | 0.722 | CYP2C9 inhibitor | 0.972 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.014 |
| CYP2D6 substrate | 0.66 | CYP2E1 substrate | 0.349 |
| CYP3A4 inhibitor | 0.022 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.362 | CL | 1.218 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.107 | Hepatotoxicity | 0.162 |
| Mutagenicity | 0.013 | Rat Oral Acute Toxicity | 0.045 |
| FDAMDD | 0.046 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.344 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.002 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.912 | IGC50 | 3.873 |
| LC50FM | -4.766 | LC50DM | -3.984 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.213 | NR-AR-LBD | 0.431 |
| NR-AhR | 0.278 | NR-Aromatase | 0.075 |
| NR-ER | 0.553 | NR-ER-LBD | 0.518 |
| NR-PPAR-gamma | 0.228 | SR-ARE | 0.775 |
| SR-ATAD5 | 0.406 | SR-HSE | 0.105 |
| SR-MMP | 0.163 | SR-p53 | 0.222 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.