Molecule Category Salt-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key DEULKTOTPVJCDP-LJLRIERRSA-M
Smiles [I-].C[C@H]1OC(O[C@@H]1C[N+](C)(C)C)(c2ccccc2)c3ccccc3
InChI
InChI=1S/C20H26NO2.HI/c1-16-19(15-21(2,3)4)23-20(22-16,17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14,16,19H,15H2,1-4H3;1H/q+1;/p-1/t16-,19-;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H26INO2
Molecular Weight 439.33
AlogP 2.27
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
Polar Surface Area 18.46
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 23.0
Assay Description Organism Bioactivity Reference
Selectivity ratio of pKb for Cavia porcellus (guinea pig) ileum M3 receptor to pKb for Cavia porcellus (guinea pig) left atria M2 receptor Cavia porcellus 1.0
Selectivity ratio of pKb for rabbit vas deferens M1 receptor to pKb for guinea pig left atria M2 receptor None 1.0
Selectivity ratio of pKb for rabbit vas deferens M1 receptor to pKb for guinea pig ileum M3 receptor None 1.0
Binding affinity to Cavia porcellus (guinea pig) ileum M3 receptor after 30 min Cavia porcellus 7.61
Binding affinity to Oryctolagus cuniculus (rabbit) vas deferens M1 receptor after 1 hr Oryctolagus cuniculus 7.71
Binding affinity to Cavia porcellus (guinea pig) left atria M2 receptor after 2 hr Cavia porcellus 7.73
Binding affinity to Oryctolagus cuniculus (rabbit) vas deferens M1 receptor after 1 hr Oryctolagus cuniculus 7.71
Binding affinity to Cavia porcellus (guinea pig) ileum M3 receptor after 30 min Cavia porcellus 7.61
Binding affinity to Cavia porcellus (guinea pig) left atria M2 receptor after 2 hr Cavia porcellus 7.73
Selectivity ratio of pKb for rabbit vas deferens M1 receptor to pKb for guinea pig left atria M2 receptor None 1.0
Selectivity ratio of pKb for rabbit vas deferens M1 receptor to pKb for guinea pig ileum M3 receptor None 1.0
Selectivity ratio of pKb for Cavia porcellus (guinea pig) ileum M3 receptor to pKb for Cavia porcellus (guinea pig) left atria M2 receptor Cavia porcellus 1.0

Cross References

Resources Reference
ChEMBL CHEMBL2261157
PubChem 76312113