Compound information
- Natural Products
- ZC2059876
- Molecular Formula
- C20H22ClN3O5S
- Molecular Weight
- 451.096869484 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-[4-[(4-chlorophenyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C20H22ClN3O5S/c1-2-29-20(26)23-11-13-24(14-12-23)30(27,28)18-9-3-15(4-10-18)19(25)22-17-7-5-16(21)6-8-17/h3-10H,2,11-14H2,1H3,(H,22,25)
- InChI Key
- ICAXEAIUHLGPQY-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)CC1
- Source
- ZINC000009404881
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 3 |
| Heteroatom Count | 10 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 96.02 Å2 | LogP | 3.268 |
| LogS | -5.161 | LogD | 3.371 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.04 | Pgp substrate | 0.069 |
| HIA | 0.97 | F20 % | 0.991 |
| F30 % | 0.844 | Caco-2 | -4.574 |
| MDCK | -4.934 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.054 | PPB | 93.837 |
| VD | 0.707 | Fu | 1.809 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.093 | CYP1A2 substrate | 0.599 |
| CYP2A6 substrate | 0.528 | CYP2B6 substrate | 0.601 |
| CYP2C19 inhibitor | 0.576 | CYP2C19 substrate | 0.845 |
| CYP2C8 substrate | 0.817 | CYP2C9 inhibitor | 0.949 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.101 |
| CYP2D6 substrate | 0.849 | CYP2E1 substrate | 0.674 |
| CYP3A4 inhibitor | 0.07 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.264 | CL | 2.492 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.551 | Hepatotoxicity | 0.757 |
| Mutagenicity | 0.013 | Rat Oral Acute Toxicity | 0.208 |
| FDAMDD | 0.091 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.62 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.009 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.95 | IGC50 | 3.912 |
| LC50FM | -2.017 | LC50DM | -3.164 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.147 | NR-AR-LBD | 0.42 |
| NR-AhR | 0.64 | NR-Aromatase | 0.334 |
| NR-ER | 0.53 | NR-ER-LBD | 0.508 |
| NR-PPAR-gamma | 0.233 | SR-ARE | 0.814 |
| SR-ATAD5 | 0.385 | SR-HSE | 0.135 |
| SR-MMP | 0.449 | SR-p53 | 0.219 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.