General Information of the Compound
Compound ID
CP0334570
Compound Name
2-(3-fluoro-4-hydroxyphenyl)-1-benzothiophen-6-ol
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Structure
Formula
C14H9FO2S
Molecular Weight
260.289
Canonical SMILES
Oc1ccc2cc(sc2c1)-c1ccc(O)c(F)c1
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InChI
InChI=1S/C14H9FO2S/c15-11-5-8(2-4-12(11)17)13-6-9-1-3-10(16)7-14(9)18-13/h1-7,16-17H
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InChIKey
REONGODOQFAVDH-UHFFFAOYSA-N
Physicochemical Property
logP
4.1186
Rotatable Bonds
1
Heavy Atom Count
18
Polar Areas
40.46
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
18

"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: 11777375
SID: 16886985
ChEMBL ID
CHEMBL31684
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
CL000017 HeLa Homo sapiens (Human)  1
1
EC50 = 138 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 1030 nM
Protein ID: PT00889, Estrogen receptor beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000004 SH-SY5Y Homo sapiens (Human)  1
1
EC50 = 13 nM
   TI
   LI
   LO
   TS
CL000017 HeLa Homo sapiens (Human)  1
1
EC50 = 32 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 115 nM