General Information of the Compound
Compound ID
CP0294505
Compound Name
2-[4-(2-ethylphenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol
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Structure
Formula
C17H17F3O3S
Molecular Weight
358.381
Canonical SMILES
CCc1ccccc1S(=O)(=O)c1ccc(cc1)C(C)(O)C(F)(F)F
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InChI
InChI=1S/C17H17F3O3S/c1-3-12-6-4-5-7-15(12)24(22,23)14-10-8-13(9-11-14)16(2,21)17(18,19)20/h4-11,21H,3H2,1-2H3
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InChIKey
BKJONPBKARADED-UHFFFAOYSA-N
Physicochemical Property
logP
3.8516
Rotatable Bonds
4
Heavy Atom Count
24
Polar Areas
54.37
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
24

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 52941221
ChEMBL ID
CHEMBL1290057
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01107, 11-beta-hydroxysteroid dehydrogenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 93 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1.2 nM