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 WDFNEFNKYQBXSE-KQKCUOLZSA-N
Smiles C[C@H]1OC(O[C@@H]1CN(C)C)(c2ccccc2)c3ccccc3.OC(=O)C(=O)O
InChI
InChI=1S/C19H23NO2.C2H2O4/c1-15-18(14-20(2)3)22-19(21-15,16-10-6-4-7-11-16)17-12-8-5-9-13-17;3-1(4)2(5)6/h4-13,15,18H,14H2,1-3H3;(H,3,4)(H,5,6)/t15-,18-;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H25NO6
Molecular Weight 387.43
AlogP 3.63
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
Polar Surface Area 21.7
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 22.0
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 6.71
Binding affinity to Oryctolagus cuniculus (rabbit) vas deferens M1 receptor after 1 hr Oryctolagus cuniculus 6.87
Binding affinity to Cavia porcellus (guinea pig) left atria M2 receptor after 2 hr Cavia porcellus 6.71
Binding affinity to Oryctolagus cuniculus (rabbit) vas deferens M1 receptor after 1 hr Oryctolagus cuniculus 6.87
Binding affinity to Cavia porcellus (guinea pig) ileum M3 receptor after 30 min Cavia porcellus 6.71
Binding affinity to Cavia porcellus (guinea pig) left atria M2 receptor after 2 hr Cavia porcellus 6.71
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 CHEMBL2261365
PubChem 76308457