Compound information
- Natural Products
- ZC2647229
- Molecular Formula
- C16H20ClF3N2O4S
- Molecular Weight
- 428.07844046 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C16H20ClF3N2O4S/c1-15(2,3)26-14(23)21-6-8-22(9-7-21)27(24,25)13-5-4-11(17)10-12(13)16(18,19)20/h4-5,10H,6-9H2,1-3H3
- InChI Key
- NPXXTBGXOPCNPR-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)CC1
- Source
- ZINC000032869631
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 2 |
| Heteroatom Count | 11 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 66.92 Å2 | LogP | 3.635 |
| LogS | -4.87 | LogD | 3.979 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.904 | Pgp substrate | 0.184 |
| HIA | 0.97 | F20 % | 0.978 |
| F30 % | 0.97 | Caco-2 | -4.483 |
| MDCK | -4.752 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.978 | PPB | 98.501 |
| VD | 4.285 | Fu | 1.46 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.45 | CYP1A2 substrate | 0.529 |
| CYP2A6 substrate | 0.675 | CYP2B6 substrate | 0.532 |
| CYP2C19 inhibitor | 0.966 | CYP2C19 substrate | 0.668 |
| CYP2C8 substrate | 0.413 | CYP2C9 inhibitor | 0.48 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.874 |
| CYP2D6 substrate | 0.383 | CYP2E1 substrate | 0.764 |
| CYP3A4 inhibitor | 0.706 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.154 | CL | 7.421 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.907 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.755 | Rat Oral Acute Toxicity | 0.416 |
| FDAMDD | 0.467 | Skin Sensitization | 0.003 |
| Carcinogenicity | 0.839 | Eye Corrosion | 0.243 |
| Eye Irritation | 0.01 | Respiratory Toxicity | 0.95 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.387 | IGC50 | 3.965 |
| LC50FM | 3.185 | LC50DM | 4.164 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.148 | NR-AR-LBD | 0.308 |
| NR-AhR | 0.009 | NR-Aromatase | 0.977 |
| NR-ER | 0.235 | NR-ER-LBD | 0.44 |
| NR-PPAR-gamma | 0.202 | SR-ARE | 0.755 |
| SR-ATAD5 | 0.387 | SR-HSE | 0.093 |
| SR-MMP | 0.095 | SR-p53 | 0.073 |
Similar covalent drugs
No similar covalent drugs found for this compound.