General Information of the Compound
Compound ID
CP0888634
Compound Name
1-[3-(3-(4-Chlorophenoxy)propoxy)propyl]azepane hydrogen oxalate
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Structure
Formula
C21H32ClNO6
Molecular Weight
429.941
Canonical SMILES
CC1CCCCN(CCCOCCCOc2ccc(Cl)cc2)C1.O=C(O)C(=O)O
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InChI
InChI=1S/C19H30ClNO2.C2H2O4/c1-17-6-2-3-11-21(16-17)12-4-13-22-14-5-15-23-19-9-7-18(20)8-10-19;3-1(4)2(5)6/h7-10,17H,2-6,11-16H2,1H3;(H,3,4)(H,5,6)
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InChIKey
HMQDXHJZAVPGHW-UHFFFAOYSA-N
Physicochemical Property
logP
3.7932
Rotatable Bonds
9
Heavy Atom Count
29
Polar Areas
96.3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
29

"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: 49859905
ChEMBL ID
CHEMBL1202075
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 = 12.8 nM
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