General Information of the Compound
Compound ID
CP0947434
Compound Name
(1R,5R,9R)-9-(methoxycarbonyl)-2-azoniabicyclo[3.3.1]nonane chloride
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Formula
C10H18ClNO2
Molecular Weight
219.712
Canonical SMILES
COC(=O)[C@@H]1[C@H]2CCC[C@@H]1NCC2.Cl
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InChI
InChI=1S/C10H17NO2.ClH/c1-13-10(12)9-7-3-2-4-8(9)11-6-5-7;/h7-9,11H,2-6H2,1H3;1H/t7-,8-,9+;/m0./s1
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InChIKey
XWBKXOKNZUEJGP-CTERPIQNSA-N
Physicochemical Property
logP
1.3594
Rotatable Bonds
1
Heavy Atom Count
14
Polar Areas
38.33
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
14

"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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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: PT00808, Mu-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 35280 nM
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   LI
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