Compound information
- Natural Products
- ZC2644053
- Molecular Formula
- C16H20ClF3N2O4S
- Molecular Weight
- 428.07844046 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-[2-chloro-5-(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)13-10-11(16(18,19)20)4-5-12(13)17/h4-5,10H,6-9H2,1-3H3
- InChI Key
- YAAKVVAUPPYKKX-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
- Source
- ZINC000032869630
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 | 3.592 |
| LogS | -4.865 | LogD | 3.947 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.238 | Pgp substrate | 0.023 |
| HIA | 0.97 | F20 % | 0.968 |
| F30 % | 0.968 | Caco-2 | -4.574 |
| MDCK | -4.919 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.947 | PPB | 97.442 |
| VD | 4.19 | Fu | 1.423 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.415 | CYP1A2 substrate | 0.436 |
| CYP2A6 substrate | 0.621 | CYP2B6 substrate | 0.516 |
| CYP2C19 inhibitor | 0.944 | CYP2C19 substrate | 0.6 |
| CYP2C8 substrate | 0.324 | CYP2C9 inhibitor | 0.364 |
| CYP2C9 substrate | 0.567 | CYP2D6 inhibitor | 0.529 |
| CYP2D6 substrate | 0.267 | CYP2E1 substrate | 0.524 |
| CYP3A4 inhibitor | 0.84 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.145 | CL | 7.152 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.906 | Hepatotoxicity | 0.991 |
| Mutagenicity | 0.842 | Rat Oral Acute Toxicity | 0.358 |
| FDAMDD | 0.446 | Skin Sensitization | 0.003 |
| Carcinogenicity | 0.63 | Eye Corrosion | 0.09 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.956 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.406 | IGC50 | 4.169 |
| LC50FM | 2.481 | LC50DM | 4.233 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.174 | NR-AR-LBD | 0.319 |
| NR-AhR | 0.011 | NR-Aromatase | 0.984 |
| NR-ER | 0.235 | NR-ER-LBD | 0.474 |
| NR-PPAR-gamma | 0.204 | SR-ARE | 0.768 |
| SR-ATAD5 | 0.385 | SR-HSE | 0.126 |
| SR-MMP | 0.097 | SR-p53 | 0.092 |
Similar covalent drugs
No similar covalent drugs found for this compound.