BUTYLSCOPOLAMINE BROMIDE

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Synonyms
Status
Molecule Category Salt-form
UNII 0GH9JX37C8
EPA CompTox DTXSID1022718

Structure

InChI Key HOZOZZFCZRXYEK-GSWUYBTGSA-M
Smiles CCCC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.[Br-]
InChI
InChI=1S/C21H30NO4.BrH/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14;/h5-9,15-20,23H,3-4,10-13H2,1-2H3;1H/q+1;/p-1/t15-,16-,17-,18+,19-,20+,22?;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H30BrNO4
Molecular Weight 440.38
AlogP 2.23
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 59.06
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 26.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - -4.42-22.52
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Electrophorus electricus
- - - - 22.52
Equus caballus
- - - -
Mus musculus
- - - - 19

Cross References

Resources Reference
ChEBI 32123
ChEMBL CHEMBL1256901
FDA SRS 0GH9JX37C8
SureChEMBL SCHEMBL25291
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