Details of the Drug

General Information of Drug (ID: DM91UKB)

Drug Name
Tyropanoic acid
Synonyms
Acidum tyropanoicum; Bilopac; Bilopaque; LS-187166; SCHEMBL2788021; Sodium Tyropanoate (USAN); TYROPANIC ACID; Tyropanoate sodium(USAN; Tyropanoic acid; Tyropanoic acid sodium salt; Tyropaque; WIN 8851-2; tyropanoate; 2-(3-(Butyrylamino)-2,4,6-triiodobenzyl)butanoic acid; 2-(3-(Butyrylamino)-2,4,6-triiodobenzyl)butyric acid; 2-[3-(butyrylamino)-2,4,6-triiodobenzyl]butanoic acid; 27293-82-9; AC1L1KQH; AC1Q4PCM; API0012761; CHEBI:135862; CHEMBL1201261; CTK4F9414; DB09340; DTXSID5048269; EINECS 248-389-8; NSC107434
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 641.02
Logarithm of the Partition Coefficient (xlogp) 4.6
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
ADMET Property
Metabolism
The drug is metabolized via the liver [1]
Chemical Identifiers
Formula
C15H18I3NO3
IUPAC Name
2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoic acid
Canonical SMILES
CCCC(=O)NC1=C(C=C(C(=C1I)CC(CC)C(=O)O)I)I
InChI
YMOXVLQZFAUUKI-UHFFFAOYSA-N
InChIKey
1S/C15H18I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22)
Cross-matching ID
PubChem CID
5611
ChEBI ID
CHEBI:135862
CAS Number
27293-82-9
DrugBank ID
DB09340
INTEDE ID
DR1654

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Beta-glucuronidase (GUSB)
Main DME 		DEP54UE BGLR_HUMAN Substrate [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Drug dosing in renal insufficiency
2 Foreign Compound Metabolism in Mammals. Edited by D. E. Hathway.