General Information of the Compound
Compound ID
CP0379036
Compound Name
1-[2-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]propan-1-one
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Structure
Formula
C16H23NO4
Molecular Weight
293.363
Canonical SMILES
CCC(=O)c1ccccc1OCC(O)CN1CCOCC1
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InChI
InChI=1S/C16H23NO4/c1-2-15(19)14-5-3-4-6-16(14)21-12-13(18)11-17-7-9-20-10-8-17/h3-6,13,18H,2,7-12H2,1H3
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InChIKey
ZFMIURIOVUFNKE-UHFFFAOYSA-N
Physicochemical Property
logP
1.3512
Rotatable Bonds
7
Heavy Atom Count
21
Polar Areas
59
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
21

"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: 10827573
SID: 15868563
ChEMBL ID
CHEMBL143061
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 = 67000 nM
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