Compound information
- Natural Products
- ZC1849194
- Molecular Formula
- C15H20Cl2N2O4S
- Molecular Weight
- 394.05208348 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-(2,5-dichlorophenyl)sulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C15H20Cl2N2O4S/c1-15(2,3)23-14(20)18-6-8-19(9-7-18)24(21,22)13-10-11(16)4-5-12(13)17/h4-5,10H,6-9H2,1-3H3
- InChI Key
- VNEVFEUPLJXDAY-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
- Source
- ZINC000017080761
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 66.92 Å2 | LogP | 3.513 |
| LogS | -4.78 | LogD | 3.692 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.182 | Pgp substrate | 0.015 |
| HIA | 0.968 | F20 % | 0.992 |
| F30 % | 0.963 | Caco-2 | -4.545 |
| MDCK | -4.739 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.957 | PPB | 99.097 |
| VD | 2.927 | Fu | 0.996 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.433 | CYP1A2 substrate | 0.559 |
| CYP2A6 substrate | 0.687 | CYP2B6 substrate | 0.726 |
| CYP2C19 inhibitor | 0.982 | CYP2C19 substrate | 0.79 |
| CYP2C8 substrate | 0.65 | CYP2C9 inhibitor | 0.807 |
| CYP2C9 substrate | 0.996 | CYP2D6 inhibitor | 0.219 |
| CYP2D6 substrate | 0.718 | CYP2E1 substrate | 0.727 |
| CYP3A4 inhibitor | 0.735 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.314 | CL | 6.789 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.886 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.143 | Rat Oral Acute Toxicity | 0.266 |
| FDAMDD | 0.042 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.915 | Eye Corrosion | 0.027 |
| Eye Irritation | 0.005 | Respiratory Toxicity | 0.673 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.486 | IGC50 | 4.01 |
| LC50FM | 3.382 | LC50DM | 4.432 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.183 | NR-AR-LBD | 0.307 |
| NR-AhR | 0.018 | NR-Aromatase | 0.909 |
| NR-ER | 0.256 | NR-ER-LBD | 0.453 |
| NR-PPAR-gamma | 0.14 | SR-ARE | 0.786 |
| SR-ATAD5 | 0.392 | SR-HSE | 0.104 |
| SR-MMP | 0.036 | SR-p53 | 0.04 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.