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Prestwick3_000838

Prestwick3_000838

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Also known as: Cholebrine, 16034-77-8, Mp-620, 3-(n-acetyl-3-amino-2,4,6-triiodoanilino)-2-methylpropanoic acid, Fa675q0e3e, Propanoic acid, 3-(acetyl(3-amino-2,4,6-triiodophenyl)amino)-2-methyl-

Molecular Formula

C₁₂H₁₃I₃N₂O₃

Molecular Weight

613.96 g/mol

InChI Key

GSVQIUGOUKJHRC-UHFFFAOYSA-N

FDA UNII

FA675Q0E3E

Iocetamic acid is a diagnostic aid (radiopaque medium)

1 2D Structure

Prestwick3_000838

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(N-acetyl-3-amino-2,4,6-triiodoanilino)-2-methylpropanoic acid

2.1.2 InChI

InChI=1S/C12H13I3N2O3/c1-5(12(19)20)4-17(6(2)18)11-8(14)3-7(13)10(16)9(11)15/h3,5H,4,16H2,1-2H3,(H,19,20)

2.1.3 InChI Key

GSVQIUGOUKJHRC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(CN(C1=C(C=C(C(=C1I)N)I)I)C(=O)C)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

FA675Q0E3E

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Cholebrine

2. N-acetyl-n-(3-amino-2,4,6-triiodophenyl)-2-methyl-beta-alanine

2.3.2 Depositor-Supplied Synonyms

1. Cholebrine

2. 16034-77-8

3. Mp-620

4. 3-(n-acetyl-3-amino-2,4,6-triiodoanilino)-2-methylpropanoic Acid

5. Fa675q0e3e

6. Propanoic Acid, 3-(acetyl(3-amino-2,4,6-triiodophenyl)amino)-2-methyl-

7. Cholimil

8. Colebrina

9. Iocetamic Acid (usan)

10. 3-(n-(3-amino-2,4,6-triiodophenyl)acetamido)-2-methylpropanoic Acid

11. 3-[acetyl(3-amino-2,4,6-triiodophenyl)amino]-2-methylpropanoic Acid

12. Acidum Jocetamicum

13. Cholimil; Drc 1201; Iocetamic Acid; Mp 620

14. Iocetamic Acid [usan]

15. Acido Iocetamico

16. Acide Iocetamique

17. Acidum Iocetamicum

18. Acide Iocetamique [inn-french]

19. Acido Iocetamico [inn-spanish]

20. Acidum Iocetamicum [inn-latin]

21. Hsdb 3344

22. Drc 1201

23. Einecs 240-173-1

24. Mp 620

25. Brn 2171366

26. Unii-fa675q0e3e

27. Cholebrine (tn)

28. Ncgc00016720-01

29. Cas-16034-77-8

30. Iocetamic Acid [usan:usp:inn:ban]

31. Starbld0009604

32. Beta-alanine, N-acetyl-n-(3-amino-2,4,6-triiodophenyl)-2-methyl-

33. N-acetyl-n-(3-amino-2,4,6-triiodophenl)-2-methyl-beta-alanine

34. N-acetyl-n-(3-amino-2,4,6-triiodophenyl)-2-methyl-beta-alanine

35. Prestwick0_000838

36. Prestwick1_000838

37. Prestwick2_000838

38. Prestwick3_000838

39. 3-(acetyl-(3-amino-2,4,6-triiodophenyl)amino)-2-methylpropanoic Acid

40. Dsstox_cid_3149

41. N-acetyl-n-(2,4,6-triiodo-3-aminophenyl)-beta-aminoisobutyric Acid

42. N-acetyl-n-(3-amino-2,4,6-triiodophenyl)-beta-aminoisobutyric Acid

43. Propionic Acid, 3-(acetyl-(3-amino-2,4,6-triiodophenyl)amino)-2-methyl-

44. Dsstox_rid_76891

45. Iocetamic Acid [mi]

46. Dsstox_gsid_23149

47. Schembl38499

48. Bspbio_000795

49. Iocetamic Acid [inn]

50. Mls002154025

51. Iocetamic Acid [hsdb]

52. Spbio_002716

53. Iocetamic Acid [vandf]

54. Bpbio1_000875

55. Iocetamic Acid [mart.]

56. Chembl1200770

57. Dtxsid2023149

58. Iocetamic Acid [who-dd]

59. Chebi:91662

60. Hms1570h17

61. Hms2097h17

62. Hms2234p18

63. Hms3373o18

64. Hms3714h17

65. Tox21_110580

66. Iocetamic Acid [orange Book]

67. Ccg-220838

68. Db09403

69. Ncgc00179430-01

70. Ncgc00179430-04

71. Smr001233352

72. Ab00513935

73. D04563

74. Sr-01000838894

75. Q6062203

76. Sr-01000838894-2

77. Brd-a37492983-001-03-8

78. N-acetyl-n-(3-amino-2,4,6-triiodophenyl)-2-methyl-.beta.-alanine

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₃I₃N₂O₃
Molecular Weight	613.96 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	613.8060 g/mol
Monoisotopic Mass	613.8060 g/mol
Topological Polar Surface Area	83.6 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	383
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Drug and Medication Information

4.1 Therapeutic Uses

Contrast Media

National Library of Medicine's Medical Subject Headings online file (MeSH, 1999)

AN ORAL CHOLECYSTOGRAPHIC AGENT INDICATED FOR RADIOGRAPHIC VISUALIZATION OF GALL BLADDER. ... CONTRACTION OF GALL BLADDER ALSO MAY PROVIDE VISUALIZATION OF BILIARY DUCTS.

Osol, A. (ed.). Remington's Pharmaceutical Sciences. 16th ed. Easton, Pennsylvania: Mack Publishing Co., 1980., p. 1214

TYROPANOATE 3 G, IOCETAMIC ACID 4.5 G, IOPANOIC ACID 3 G & IOCETAMIC ACID 3 G, WERE EVALUATED IN 800 PT. IOCETAMIC ACID IS AS RELIABLE & EFFECTIVE AS TYROPANOATE OR IOPANOIC ACID IN CHOLECYSTOGRAPHY. 3 G DOSE PRODUCES CHOLECYSTOGRAMS AS SATISFACTORY AS 4.5 G WITH LOWER INCIDENCE OF CRAMPS.

PARKS R; DOUBLE-BLIND STUDY OF 4 ORAL CHOLECYSTOGRAPHIC PREPARATIONS; RADIOLOGY 112(SEP) 525 (1974)

4.2 Drug Warning

IT IS CONTRAINDICATED IN PT WITH ACUTE NEPHRITIS AND UREMIA, SINCE IT IS ELIMINATED BY THE KIDNEYS. IT SHOULD NOT BE ADMIN WHEN DISORDERS OF THE GI TRACT EXIST WHICH PREVENT ABSORPTION OF THE MEDIUM.

Osol, A. (ed.). Remington's Pharmaceutical Sciences. 16th ed. Easton, Pennsylvania: Mack Publishing Co., 1980., p. 1214

5 Pharmacology and Biochemistry

5.1 ATC Code

V - Various

V08 - Contrast media

V08A - X-ray contrast media, iodinated

V08AC - Watersoluble, hepatotropic x-ray contrast media

V08AC07 - Iocetamic acid

5.2 Absorption, Distribution and Excretion

...RAPIDLY ABSORBED FOLLOWING ORAL ADMIN, CONJUGATED WITH GLUCURONIC ACID IN LIVER, SECRETED INTO BILE AS RADIOPAQUE GLUCURONIDE, & CONCN IN THE FUNCTIONING GALL BLADDER.

Osol, A. (ed.). Remington's Pharmaceutical Sciences. 16th ed. Easton, Pennsylvania: Mack Publishing Co., 1980., p. 1214

5.3 Metabolism/Metabolites

...CONJUGATED WITH GLUCURONIC ACID IN LIVER...

Osol, A. (ed.). Remington's Pharmaceutical Sciences. 16th ed. Easton, Pennsylvania: Mack Publishing Co., 1980., p. 1214