General Information of the Compound
Compound ID
CP0351938
Compound Name
1,1,1-trifluoro-2-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]propan-2-ol
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Structure
Formula
C16H12F6O3S
Molecular Weight
398.324
Canonical SMILES
CC(O)(c1ccc(cc1)S(=O)(=O)c1ccccc1C(F)(F)F)C(F)(F)F
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InChI
InChI=1S/C16H12F6O3S/c1-14(23,16(20,21)22)10-6-8-11(9-7-10)26(24,25)13-5-3-2-4-12(13)15(17,18)19/h2-9,23H,1H3
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InChIKey
OPECELRZYKHDRT-UHFFFAOYSA-N
Physicochemical Property
logP
4.308
Rotatable Bonds
3
Heavy Atom Count
26
Polar Areas
54.37
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
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).

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PubChem ID
CID: 52949732
ChEMBL ID
CHEMBL1290056
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 = 145 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 7.5 nM