General Information of the Compound
Compound ID
CP0551282
Compound Name
(E)-1-(2-hydroxy-5-iodophenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one
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Structure
Formula
C15H11IO3
Molecular Weight
366.154
Canonical SMILES
Oc1ccccc1\C=C\C(=O)c1cc(I)ccc1O
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InChI
InChI=1S/C15H11IO3/c16-11-6-8-15(19)12(9-11)14(18)7-5-10-3-1-2-4-13(10)17/h1-9,17,19H/b7-5+
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InChIKey
CRXCCJADDKRVQV-FNORWQNLSA-N
Physicochemical Property
logP
3.5985
Rotatable Bonds
3
Heavy Atom Count
19
Polar Areas
57.53
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
19

"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: 145993833
ChEMBL ID
CHEMBL4294564
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: PT00894, Androgen receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000141 LNCaP Homo sapiens (Human)  1
1
IC50 = 1640 nM
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