General Information of the Compound
Compound ID
CP0124500
Compound Name
3-(4-Fluoro-phenyl)-2-[4-(2-piperidin-1-yl-ethoxy)-phenyl]-2,3-dihydro-benzo[1,4]oxathiin-6-ol
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Structure
Formula
C27H28FNO3S
Molecular Weight
465.59
Canonical SMILES
Oc1ccc2OC(C(Sc2c1)c1ccc(F)cc1)c1ccc(OCCN2CCCCC2)cc1
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InChI
InChI=1S/C27H28FNO3S/c28-21-8-4-20(5-9-21)27-26(32-24-13-10-22(30)18-25(24)33-27)19-6-11-23(12-7-19)31-17-16-29-14-2-1-3-15-29/h4-13,18,26-27,30H,1-3,14-17H2
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InChIKey
PXQIHYPEOSFFBY-UHFFFAOYSA-N
Physicochemical Property
logP
6.3631
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
41.93
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
33

"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: 10174471
SID: 15305271
ChEMBL ID
CHEMBL93546
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 = 94 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 3.8 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 = 1555 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 66.6 nM