General Information of the Compound
Compound ID
CP0044019
Compound Name
4-(2,3-dihydro-1H-perimidin-2-yl)-2-methoxyphenol
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Structure
Formula
C18H16N2O2
Molecular Weight
292.338
Canonical SMILES
COc1cc(ccc1O)C1Nc2cccc3cccc(N1)c23
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InChI
InChI=1S/C18H16N2O2/c1-22-16-10-12(8-9-15(16)21)18-19-13-6-2-4-11-5-3-7-14(20-18)17(11)13/h2-10,18-21H,1H3
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InChIKey
YRGCJUJHYQYQHQ-UHFFFAOYSA-N
Physicochemical Property
logP
4.0902
Rotatable Bonds
2
Heavy Atom Count
22
Polar Areas
53.52
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
22

"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: 760603
SID: 50093140
ChEMBL ID
CHEMBL1302748
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 = 4600 nM
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