General Information of the Compound
Compound ID
CP0311740
Compound Name
1,1,1-trifluoro-2-[4-[2-(4-fluorophenyl)phenyl]sulfonylphenyl]propan-2-ol
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Structure
Formula
C21H16F4O3S
Molecular Weight
424.415
Canonical SMILES
CC(O)(c1ccc(cc1)S(=O)(=O)c1ccccc1-c1ccc(F)cc1)C(F)(F)F
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InChI
InChI=1S/C21H16F4O3S/c1-20(26,21(23,24)25)15-8-12-17(13-9-15)29(27,28)19-5-3-2-4-18(19)14-6-10-16(22)11-7-14/h2-13,26H,1H3
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InChIKey
DOPRCGPCIUXMCJ-UHFFFAOYSA-N
Physicochemical Property
logP
5.0953
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
54.37
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
29

"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: 52946155
ChEMBL ID
CHEMBL1290389
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 = 2410 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 109 nM