General Information of the Compound
Compound ID
CP0561116
Compound Name
1-[4-[3-[4-(oxolan-2-yl)piperazin-1-yl]propoxy]phenyl]ethanone
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Structure
Formula
C19H28N2O3
Molecular Weight
332.444
Canonical SMILES
CC(=O)c1ccc(OCCCN2CCN(CC2)C2CCCO2)cc1
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InChI
InChI=1S/C19H28N2O3/c1-16(22)17-5-7-18(8-6-17)23-15-3-9-20-10-12-21(13-11-20)19-4-2-14-24-19/h5-8,19H,2-4,9-15H2,1H3
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InChIKey
UWBKCAYOFMYVDE-UHFFFAOYSA-N
Physicochemical Property
logP
2.4122
Rotatable Bonds
7
Heavy Atom Count
24
Polar Areas
42.01
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
24

"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: 155551319
ChEMBL ID
CHEMBL4542051
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: PT01194, Histamine H3 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 4889 nM
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