General Information of the Compound
Compound ID
CP0125672
Compound Name
2-[4-[6-(azepan-1-yl)hexoxy]phenyl]-6-methylchromen-4-one
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Structure
Formula
C28H35NO3
Molecular Weight
433.592
Canonical SMILES
Cc1ccc2oc(cc(=O)c2c1)-c1ccc(OCCCCCCN2CCCCCC2)cc1
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InChI
InChI=1S/C28H35NO3/c1-22-10-15-27-25(20-22)26(30)21-28(32-27)23-11-13-24(14-12-23)31-19-9-5-4-8-18-29-16-6-2-3-7-17-29/h10-15,20-21H,2-9,16-19H2,1H3
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InChIKey
UKIGXRPAJQOYHR-UHFFFAOYSA-N
Physicochemical Property
logP
6.58362
Rotatable Bonds
9
Heavy Atom Count
32
Polar Areas
42.68
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
32

"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: 155524877
ChEMBL ID
CHEMBL4455690
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 = 159.8 nM
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