General Information of the Compound
Compound ID
CP0381823
Compound Name
2-(5,5-diethylbenzo[b][1]benzosilol-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
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Structure
Formula
C19H18F6OSi
Molecular Weight
404.426
Canonical SMILES
CC[Si]1(CC)c2ccccc2-c2cc(ccc12)C(O)(C(F)(F)F)C(F)(F)F
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InChI
InChI=1S/C19H18F6OSi/c1-3-27(4-2)15-8-6-5-7-13(15)14-11-12(9-10-16(14)27)17(26,18(20,21)22)19(23,24)25/h5-11,26H,3-4H2,1-2H3
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InChIKey
MUUJLXUIYHIOQS-UHFFFAOYSA-N
Physicochemical Property
logP
4.582
Rotatable Bonds
3
Heavy Atom Count
27
Polar Areas
20.23
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Complexity
27

"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: 122180198
ChEMBL ID
CHEMBL3586249
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: PT02663, Nuclear receptor ROR-gamma
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 4200 nM
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