General Information of the Compound
Compound ID
CP0404340
Compound Name
Benzoic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-6-yl ester
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Structure
Formula
C15H19NO2
Molecular Weight
245.322
Canonical SMILES
CN1C2CC(OC(=O)c3ccccc3)C1CCC2
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InChI
InChI=1S/C15H19NO2/c1-16-12-8-5-9-13(16)14(10-12)18-15(17)11-6-3-2-4-7-11/h2-4,6-7,12-14H,5,8-10H2,1H3
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InChIKey
ARWACDLWRNGONO-UHFFFAOYSA-N
Physicochemical Property
logP
2.4686
Rotatable Bonds
2
Heavy Atom Count
18
Polar Areas
29.54
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
18

"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: 10421982
SID: 15440509
ChEMBL ID
CHEMBL85190
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: PT01310, Muscarinic acetylcholine receptor M1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
Ki = 270 nM
   TI
   LI
   LO
   TS
2
Ki = 7700 nM
   TI
   LI
   LO
   TS
Protein ID: PT01198, Muscarinic acetylcholine receptor M2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
Ki = 260 nM
   TI
   LI
   LO
   TS
2
Ki = 1300 nM
   TI
   LI
   LO
   TS
Protein ID: PT01266, Muscarinic acetylcholine receptor M3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 3200 nM
   TI
   LI
   LO
   TS
Protein ID: PT01156, Muscarinic acetylcholine receptor M4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
Ki = 410 nM
   TI
   LI
   LO
   TS
2
Ki = 910 nM
   TI
   LI
   LO
   TS