General Information of the Compound
Compound ID
CP0404878
Compound Name
4-[[2-(2-phenylethyl)phenoxy]methyl]pyridine
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Structure
Formula
C20H19NO
Molecular Weight
289.378
Canonical SMILES
C(Cc1ccccc1OCc1ccncc1)c1ccccc1
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InChI
InChI=1S/C20H19NO/c1-2-6-17(7-3-1)10-11-19-8-4-5-9-20(19)22-16-18-12-14-21-15-13-18/h1-9,12-15H,10-11,16H2
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InChIKey
ZERZNONQTWORKG-UHFFFAOYSA-N
Physicochemical Property
logP
4.4458
Rotatable Bonds
6
Heavy Atom Count
22
Polar Areas
22.12
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
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: 24808152
SID: 49754506
ChEMBL ID
CHEMBL270688
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 = 18000 nM
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