General Information of the Compound
Compound ID
CP0311736
Compound Name
1,1,1-trifluoro-2-[4-(2-methylphenyl)sulfonylphenyl]propan-2-ol
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Structure
Formula
C16H15F3O3S
Molecular Weight
344.354
Canonical SMILES
Cc1ccccc1S(=O)(=O)c1ccc(cc1)C(C)(O)C(F)(F)F
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InChI
InChI=1S/C16H15F3O3S/c1-11-5-3-4-6-14(11)23(21,22)13-9-7-12(8-10-13)15(2,20)16(17,18)19/h3-10,20H,1-2H3
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InChIKey
KSIDACILJMPROB-UHFFFAOYSA-N
Physicochemical Property
logP
3.59762
Rotatable Bonds
3
Heavy Atom Count
23
Polar Areas
54.37
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
23

"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: 11515715
SID: 16617708
ChEMBL ID
CHEMBL1289839
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 = 56 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 4.4 nM