General Information of the Compound
Compound ID
CP0441875
Compound Name
5-[3-(4-hydroxyphenyl)phenyl]benzene-1,3-diol
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Structure
Formula
C18H14O3
Molecular Weight
278.307
Canonical SMILES
Oc1ccc(cc1)-c1cccc(c1)-c1cc(O)cc(O)c1
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InChI
InChI=1S/C18H14O3/c19-16-6-4-12(5-7-16)13-2-1-3-14(8-13)15-9-17(20)11-18(21)10-15/h1-11,19-21H
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InChIKey
LJGAJDBWKXSBGO-UHFFFAOYSA-N
Physicochemical Property
logP
4.1374
Rotatable Bonds
2
Heavy Atom Count
21
Polar Areas
60.69
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
21

"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: 11666294
SID: 16770079
ChEMBL ID
CHEMBL207941
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: PT01546, ATP-dependent translocase ABCB1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000828 HL60/MDR Homo sapiens (Human)  2
1
AC50 > 100000 nM
   TI
   LI
   LO
   TS
2
IC50 = 58000 nM
   TI
   LI
   LO
   TS