Details of the Drug

General Information of Drug (ID: DMZKXB7)

Drug Name
Butylscopolamine
Synonyms AC1LCV8Y
Indication
Disease Entry ICD 11 Status REF
Dysmenorrhea GA34.3 Approved [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 360.5
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
ADMET Property
Bioavailability
The bioavailability of drug is 1% []
Elimination
Mainly eliminated in the feces (69.7%) with very little in the urine (4.4%), and only 2.8% is eliminated via the bile owing to scopolamine butylbromide's poor absorption [2]
Half-life
The concentration or amount of drug in body reduced by one-half in 1 - 5 hours [2]
Metabolism
The drug is metabolized via hydrolysis of the ester bond [2]
Vd
The volume of distribution (Vd) of drug is 128 L [2]
Chemical Identifiers
Formula
C21H30NO4+
IUPAC Name
[(1S,2S,4R,5R)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate
Canonical SMILES
CCCC[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)C
InChI
InChI=1S/C21H30NO4/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/q+1/t15?,16-,17-,18+,19-,20+,22?/m1/s1
InChIKey
YBCNXCRZPWQOBR-MWGADRMYSA-N
Cross-matching ID
PubChem CID
160883
ChEBI ID
CHEBI:145701
CAS Number
7182-53-8
DrugBank ID
DB09300
TTD ID
D05EMG
VARIDT ID
DR00532
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Muscarinic acetylcholine receptor M5 (CHRM5) TTH18TF ACM5_HUMAN Modulator [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2 Hyoscine butylbromide: a review of its use in the treatment of abdominal cramping and pain. Drugs. 2007;67(9):1343-57.
3 Comparison of pharmacological effects of L- and DL-n-butyl-scopolamine in rat uterus. Yao Xue Xue Bao. 1994;29(1):24-7.