General Information of the Compound
Compound ID
CP0351936
Compound Name
1,1,1-trifluoro-2-[4-(4-methoxyphenyl)sulfonylphenyl]propan-2-ol
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Structure
Formula
C16H15F3O4S
Molecular Weight
360.353
Canonical SMILES
COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(C)(O)C(F)(F)F
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InChI
InChI=1S/C16H15F3O4S/c1-15(20,16(17,18)19)11-3-7-13(8-4-11)24(21,22)14-9-5-12(23-2)6-10-14/h3-10,20H,1-2H3
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InChIKey
OJSGXLSONZGABF-UHFFFAOYSA-N
Physicochemical Property
logP
3.2978
Rotatable Bonds
4
Heavy Atom Count
24
Polar Areas
63.6
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 52946026
ChEMBL ID
CHEMBL1289956
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 = 229 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 28.7 nM