Compound information
- Natural Products
- ZC1611462
- Molecular Formula
- C22H27N3O6S
- Molecular Weight
- 461.162056584 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C22H27N3O6S/c1-3-30-19-9-7-18(8-10-19)23-21(26)17-5-11-20(12-6-17)32(28,29)25-15-13-24(14-16-25)22(27)31-4-2/h5-12H,3-4,13-16H2,1-2H3,(H,23,26)
- InChI Key
- GCPBLQAJCRFPEL-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(OCC)cc3)cc2)CC1
- Source
- ZINC000016837278
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 32 | Ring Count | 3 |
| Heteroatom Count | 10 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 105.25 Å2 | LogP | 2.969 |
| LogS | -5.144 | LogD | 3.514 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.051 | Pgp substrate | 0.258 |
| HIA | 0.972 | F20 % | 0.988 |
| F30 % | 0.729 | Caco-2 | -4.567 |
| MDCK | -4.797 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.021 | PPB | 74.481 |
| VD | 1.257 | Fu | 1.537 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.024 | CYP1A2 substrate | 0.58 |
| CYP2A6 substrate | 0.533 | CYP2B6 substrate | 0.61 |
| CYP2C19 inhibitor | 0.3 | CYP2C19 substrate | 0.81 |
| CYP2C8 substrate | 0.717 | CYP2C9 inhibitor | 0.941 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.042 |
| CYP2D6 substrate | 0.798 | CYP2E1 substrate | 0.607 |
| CYP3A4 inhibitor | 0.083 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.294 | CL | 3.404 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.341 | Hepatotoxicity | 0.406 |
| Mutagenicity | 0.013 | Rat Oral Acute Toxicity | 0.141 |
| FDAMDD | 0.048 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.415 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.008 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.612 | IGC50 | 3.711 |
| LC50FM | -1.353 | LC50DM | -3.3 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.191 | NR-AR-LBD | 0.405 |
| NR-AhR | 0.514 | NR-Aromatase | 0.277 |
| NR-ER | 0.613 | NR-ER-LBD | 0.539 |
| NR-PPAR-gamma | 0.229 | SR-ARE | 0.816 |
| SR-ATAD5 | 0.387 | SR-HSE | 0.113 |
| SR-MMP | 0.392 | SR-p53 | 0.257 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.