General Information of the Compound
Compound ID
CP0203623
Compound Name
2-(4-hydroxy-3-methylphenyl)-1-benzothiophen-6-ol
    Show/Hide
Structure
Formula
C15H12O2S
Molecular Weight
256.326
Canonical SMILES
Cc1cc(ccc1O)-c1cc2ccc(O)cc2s1
    Show/Hide
InChI
InChI=1S/C15H12O2S/c1-9-6-10(3-5-13(9)17)14-7-11-2-4-12(16)8-15(11)18-14/h2-8,16-17H,1H3
    Show/Hide
InChIKey
NEUUJMRQZLDXTH-UHFFFAOYSA-N
Physicochemical Property
logP
4.28792
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 10956181
SID: 16010820
ChEMBL ID
CHEMBL31333
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 = 148 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 3650 nM
Protein ID: PT00889, Estrogen receptor beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
EC50 = 302 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 1830 nM