General Information of the Compound
Compound ID
CP0475195
Compound Name
ethyl 2-[2-(3-phenylpropanoyl)phenoxy]acetate
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Structure
Formula
C19H20O4
Molecular Weight
312.365
Canonical SMILES
CCOC(=O)COc1ccccc1C(=O)CCc1ccccc1
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InChI
InChI=1S/C19H20O4/c1-2-22-19(21)14-23-18-11-7-6-10-16(18)17(20)13-12-15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3
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InChIKey
KREHSKXRGYMFAJ-UHFFFAOYSA-N
Physicochemical Property
logP
3.444
Rotatable Bonds
8
Heavy Atom Count
23
Polar Areas
52.6
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
23

"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: 14976661
ChEMBL ID
CHEMBL223539
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
CL000253 CCRF/VCR1000 Homo sapiens (Human)  1
1
EC50 = 23180 nM
   TI
   LI
   LO
   TS
CL001024 MDR CCRF vcr1000 Homo sapiens (Human)  1
1
EC50 = 23442.29 nM
   TI
   LI
   LO
   TS