General Information of the Compound
Compound ID
CP0077784
Compound Name
1-(2-(3-methoxybenzyloxy)phenethyl)-3-methoxybenzene
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Structure
Formula
C23H24O3
Molecular Weight
348.442
Canonical SMILES
COc1cccc(CCc2ccccc2OCc2cccc(OC)c2)c1
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InChI
InChI=1S/C23H24O3/c1-24-21-10-5-7-18(15-21)13-14-20-9-3-4-12-23(20)26-17-19-8-6-11-22(16-19)25-2/h3-12,15-16H,13-14,17H2,1-2H3
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InChIKey
LYYXIMJVXJKHNW-UHFFFAOYSA-N
Physicochemical Property
logP
5.068
Rotatable Bonds
8
Heavy Atom Count
26
Polar Areas
27.69
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
26

"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: 11973922
SID: 17425768
ChEMBL ID
CHEMBL217886
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 = 17200 nM
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