General Information of the Compound
Compound ID
CP0417009
Compound Name
4-[4-[4-[2-(dimethylamino)ethoxy]-3-methylphenyl]heptan-4-yl]-2-methylphenol
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Structure
Formula
C25H37NO2
Molecular Weight
383.576
Canonical SMILES
CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(OCCN(C)C)c(C)c1
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InChI
InChI=1S/C25H37NO2/c1-7-13-25(14-8-2,21-9-11-23(27)19(3)17-21)22-10-12-24(20(4)18-22)28-16-15-26(5)6/h9-12,17-18,27H,7-8,13-16H2,1-6H3
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InChIKey
PVNDGPVAGMGTLC-UHFFFAOYSA-N
Physicochemical Property
logP
5.83574
Rotatable Bonds
10
Heavy Atom Count
28
Polar Areas
32.7
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
28

"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: 137658509
ChEMBL ID
CHEMBL4103516
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
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 36 nM
   TI
   LI
   LO
   TS
2
IC50 = 134 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 52 nM