Details of the Drug

General Information of Drug (ID: DMMEBWR)

Drug Name
Citric acid, magnesium oxide, sodium picosulfate
Synonyms Prepopik (TN)
Indication
Disease Entry ICD 11 Status REF
Crohn disease DD70 Approved [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 481.4
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 5
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 9
Chemical Identifiers
Formula
C18H13NNa2O8S2
IUPAC Name
disodium;[4-[pyridin-2-yl-(4-sulfonatooxyphenyl)methyl]phenyl] sulfate
Canonical SMILES
C1=CC=NC(=C1)C(C2=CC=C(C=C2)OS(=O)(=O)[O-])C3=CC=C(C=C3)OS(=O)(=O)[O-].[Na+].[Na+]
InChI
InChI=1S/C18H15NO8S2.2Na/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25;;/h1-12,18H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2
InChIKey
GOZDTZWAMGHLDY-UHFFFAOYSA-L
Cross-matching ID
PubChem CID
68654
ChEBI ID
CHEMBL32147
CAS Number
10040-45-6
TTD ID
D00TGR
INTEDE ID
DR2218
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Arylsulfate sulfotransferase (astA)
Main DME 		DEHYDG9 Q9AIW0_9FIRM Substrate [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Nat Rev Drug Discov. 2013 Feb;12(2):87-90.
2 The role of intestinal bacteria in the transformation of sodium picosulfate. Jpn J Pharmacol. 1992 May;59(1):1-5.