General Information of the Compound
Compound ID
CP0192974
Compound Name
(2R,3S)-5-Ethyl-3-(4-hydroxy-phenyl)-2-[4-(2-piperidin-1-yl-ethoxy)-phenyl]-2,3-dihydro-benzo[1,4]oxathiin-7-ol
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Structure
Formula
C29H33NO4S
Molecular Weight
491.653
Canonical SMILES
CCc1cc(O)cc2O[C@@H]([C@@H](Sc12)c1ccc(O)cc1)c1ccc(OCCN2CCCCC2)cc1
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InChI
InChI=1S/C29H33NO4S/c1-2-20-18-24(32)19-26-28(20)35-29(22-6-10-23(31)11-7-22)27(34-26)21-8-12-25(13-9-21)33-17-16-30-14-4-3-5-15-30/h6-13,18-19,27,29,31-32H,2-5,14-17H2,1H3/t27-,29+/m1/s1
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InChIKey
RQEDNNYPHPXBQP-PXJZQJOASA-N
Physicochemical Property
logP
6.492
Rotatable Bonds
7
Heavy Atom Count
35
Polar Areas
62.16
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
35

"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: 44325510
ChEMBL ID
CHEMBL94170
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: PT00886, Estrogen receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 341.9 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 53.3 nM
Protein ID: PT00889, Estrogen receptor beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 1455 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 185 nM