General Information of the Compound
Compound ID
CP0400773
Compound Name
benzhydryl 4-hydroxybenzoate
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Structure
Formula
C20H16O3
Molecular Weight
304.345
Canonical SMILES
Oc1ccc(cc1)C(=O)OC(c1ccccc1)c1ccccc1
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InChI
InChI=1S/C20H16O3/c21-18-13-11-17(12-14-18)20(22)23-19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,19,21H
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InChIKey
FQEGPIYLDRANCK-UHFFFAOYSA-N
Physicochemical Property
logP
4.3386
Rotatable Bonds
4
Heavy Atom Count
23
Polar Areas
46.53
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
23

"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: 845978
SID: 163447127
ChEMBL ID
CHEMBL2071180
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
CL000168 AH109A-TC Rattus norvegicus (Rat)  1
1
IC50 = 290 nM
   TI
   LI
   LO
   TS
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 2550 nM
   TI
   LI
   LO
   TS
Protein ID: PT00889, Estrogen receptor beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000168 AH109A-TC Rattus norvegicus (Rat)  1
1
IC50 = 180 nM
   TI
   LI
   LO
   TS
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 800 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000083 MCF-7 Homo sapiens (Human)  1
1
IC50 = 18600 nM
   TI
   LI
   LO
   TS