General Information of the Compound
Compound ID
CP0468856
Compound Name
2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]-N,N-dimethylacetamide
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Structure
Formula
C25H35NO3
Molecular Weight
397.559
Canonical SMILES
CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(OCC(=O)N(C)C)c(C)c1
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InChI
InChI=1S/C25H35NO3/c1-7-13-25(14-8-2,20-9-11-22(27)18(3)15-20)21-10-12-23(19(4)16-21)29-17-24(28)26(5)6/h9-12,15-16,27H,7-8,13-14,17H2,1-6H3
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InChIKey
NOWBVKVSLVRXAK-UHFFFAOYSA-N
Physicochemical Property
logP
5.36234
Rotatable Bonds
9
Heavy Atom Count
29
Polar Areas
49.77
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
29

"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: 155534195
ChEMBL ID
CHEMBL4469862
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
EC50 = 204 nM
   TI
   LI
   LO
   TS
2
IC50 = 94 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 99 nM