General Information of the Compound
Compound ID
CP0350974
Compound Name
1,1,1-trifluoro-2-[4-[2-(2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propan-2-ol
    Show/Hide
Structure
Formula
C18H19F3O4S
Molecular Weight
388.407
Canonical SMILES
CC(C)(O)c1ccccc1S(=O)(=O)c1ccc(cc1)C(C)(O)C(F)(F)F
    Show/Hide
InChI
InChI=1S/C18H19F3O4S/c1-16(2,22)14-6-4-5-7-15(14)26(24,25)13-10-8-12(9-11-13)17(3,23)18(19,20)21/h4-11,22-23H,1-3H3
    Show/Hide
InChIKey
COPVLLMAPYJNNI-UHFFFAOYSA-N
Physicochemical Property
logP
3.5166
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
74.6
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
26

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 52946156
ChEMBL ID
CHEMBL1290390
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 > 300 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 144 nM