Compound information
- Natural Products
- ZC2388756
- Molecular Formula
- C15H19Cl3N2O4S
- Molecular Weight
- 428.013111128 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-(2,4,5-trichlorophenyl)sulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C15H19Cl3N2O4S/c1-15(2,3)24-14(21)19-4-6-20(7-5-19)25(22,23)13-9-11(17)10(16)8-12(13)18/h8-9H,4-7H2,1-3H3
- InChI Key
- VUYFDKGJZNHDHM-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)CC1
- Source
- ZINC000017096672
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 2 |
| Heteroatom Count | 10 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 66.92 Å2 | LogP | 4.213 |
| LogS | -5.965 | LogD | 3.863 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.912 | Pgp substrate | 0.006 |
| HIA | 0.968 | F20 % | 0.986 |
| F30 % | 0.907 | Caco-2 | -4.67 |
| MDCK | -4.77 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.799 | PPB | 99.113 |
| VD | 3.648 | Fu | 0.941 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.842 | CYP1A2 substrate | 0.535 |
| CYP2A6 substrate | 0.693 | CYP2B6 substrate | 0.705 |
| CYP2C19 inhibitor | 0.96 | CYP2C19 substrate | 0.661 |
| CYP2C8 substrate | 0.576 | CYP2C9 inhibitor | 0.655 |
| CYP2C9 substrate | 0.161 | CYP2D6 inhibitor | 0.267 |
| CYP2D6 substrate | 0.312 | CYP2E1 substrate | 0.232 |
| CYP3A4 inhibitor | 0.702 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.233 | CL | 6.219 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.791 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.105 | Rat Oral Acute Toxicity | 0.274 |
| FDAMDD | 0.047 | Skin Sensitization | 0.006 |
| Carcinogenicity | 0.897 | Eye Corrosion | 0.032 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.829 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.393 | IGC50 | 5.016 |
| LC50FM | 3.949 | LC50DM | 4.928 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.213 | NR-AR-LBD | 0.327 |
| NR-AhR | 0.02 | NR-Aromatase | 0.95 |
| NR-ER | 0.269 | NR-ER-LBD | 0.541 |
| NR-PPAR-gamma | 0.161 | SR-ARE | 0.783 |
| SR-ATAD5 | 0.398 | SR-HSE | 0.247 |
| SR-MMP | 0.149 | SR-p53 | 0.088 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.