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
ATC Code
V08AC09: Tyropanoic acid
V08AC: Watersoluble, hepatotropic X-ray contrast media
V08A: X-RAY CONTRAST MEDIA, IODINATED
V08: CONTRAST MEDIA
V: VARIOUS
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
InChI=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)
InChIKey
YMOXVLQZFAUUKI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5611
ChEBI ID
CHEMBL135862
CAS Number
27293-82-9
UNII
4F05V145YR
DrugBank ID
DB09340
INTEDE ID
DR1654
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
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.