Compound information
- Natural Products
- ZC2062922
- Molecular Formula
- C20H22ClN3O5S
- Molecular Weight
- 451.096869484 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-[4-[(2-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)16-9-7-15(8-10-16)19(25)22-18-6-4-3-5-17(18)21/h3-10H,2,11-14H2,1H3,(H,22,25)
- InChI Key
- JQRGWJKDUOEUMW-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3Cl)cc2)CC1
- Source
- ZINC000009404882
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 | 2.999 |
| LogS | -4.804 | LogD | 3.13 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.028 | Pgp substrate | 0.032 |
| HIA | 0.97 | F20 % | 0.989 |
| F30 % | 0.842 | Caco-2 | -4.471 |
| MDCK | -4.761 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.062 | PPB | 92.947 |
| VD | 0.85 | Fu | 1.694 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.363 | CYP1A2 substrate | 0.56 |
| CYP2A6 substrate | 0.539 | CYP2B6 substrate | 0.631 |
| CYP2C19 inhibitor | 0.322 | CYP2C19 substrate | 0.774 |
| CYP2C8 substrate | 0.727 | CYP2C9 inhibitor | 0.925 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.021 |
| CYP2D6 substrate | 0.707 | CYP2E1 substrate | 0.594 |
| CYP3A4 inhibitor | 0.084 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.41 | CL | 1.66 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.601 | Hepatotoxicity | 0.3 |
| Mutagenicity | 0.062 | Rat Oral Acute Toxicity | 0.262 |
| FDAMDD | 0.102 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.638 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.009 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.786 | IGC50 | 3.68 |
| LC50FM | -0.812 | LC50DM | -2.635 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.158 | NR-AR-LBD | 0.452 |
| NR-AhR | 0.662 | NR-Aromatase | 0.138 |
| NR-ER | 0.492 | NR-ER-LBD | 0.502 |
| NR-PPAR-gamma | 0.212 | SR-ARE | 0.798 |
| SR-ATAD5 | 0.389 | SR-HSE | 0.128 |
| SR-MMP | 0.145 | SR-p53 | 0.1 |
Similar covalent drugs
No similar covalent drugs found for this compound.