General Information of the Compound
Compound ID
CP0139168
Compound Name
1,2-dimethoxy-4-((2-(3-methoxyphenethyl)phenoxy)methyl)benzene
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Structure
Formula
C24H26O4
Molecular Weight
378.468
Canonical SMILES
COc1cccc(CCc2ccccc2OCc2ccc(OC)c(OC)c2)c1
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InChI
InChI=1S/C24H26O4/c1-25-21-9-6-7-18(15-21)11-13-20-8-4-5-10-22(20)28-17-19-12-14-23(26-2)24(16-19)27-3/h4-10,12,14-16H,11,13,17H2,1-3H3
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InChIKey
VGVVMHKOBMJFEB-UHFFFAOYSA-N
Physicochemical Property
logP
5.0766
Rotatable Bonds
9
Heavy Atom Count
28
Polar Areas
36.92
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
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: 24808157
SID: 49754511
ChEMBL ID
CHEMBL272836
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
CL000034 Caco-2 Homo sapiens (Human)  1
1
EC50 = 650 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 650 nM