Skip Navigation
ChemIDplus A TOXNET DATABASE LiteBrowseAdvanced

Substance Name: Tomelukast [USAN:INN]
RN: 88107-10-2
UNII: 59762X5CLS
InChIKey: MWYHLEQJTQJHSS-UHFFFAOYSA-N

Note

  • Leukotriene receptor antagonist.

Molecular Formula

  • C16-H22-N4-O3

Molecular Weight

  • 318.375
 

Classification Codes

  • Anti-Asthmatic (Leukotriene Antagonist)
  • Drug / Therapeutic Agent
  • Hormone Antagonists
  • Hormones, Hormone Substitutes, and Hormone Antagonists
  • Leukotriene Antagonists
  • Mutation Data
* denotes mobile formatted website

Links to Resources


Search for this InChIKey on the Web

Names and Synonyms

Name of Substance

  • LY 171883
  • Tomelukast [USAN:INN]

Synonyms

  • 1-(2-Hydroxy-3-propyl-4-(4-(1H-tetrazol-5-yl)butoxy)phenyl)ethanone
  • 2'-Hydroxy-3'-propyl-4'-(4-(1H-tetrazol-5-yl)butoxy)acetophenone
  • Acetophenone, 2'-hydroxy-3'-propyl-4-(4-(1H-tetrazol-5-yl)butoxy)-
  • BRN 4238438
  • Ethanone, 1-(2-hydroxy-3-propyl-4-(4-(1H-tetrazol-5-yl)butoxy)phenyl)-
  • Ly-171883
  • LY171883
  • Tomelukast
  • Tomelukastum
  • Tomelukastum [INN-Latin]
  • UNII-59762X5CLS

Systematic Name

  • Ethanone, 1-(2-hydroxy-3-propyl-4-(4-(1H-tetrazol-5-yl)butoxy)phenyl)-

Registry Numbers

CAS Registry Number

  • 88107-10-2

FDA UNII

  • 59762X5CLS

System Generated Number

  • 0088107102

Structure Descriptors

InChI

1S/C16H22N4O3/c1-3-6-13-14(9-8-12(11(2)21)16(13)22)23-10-5-4-7-15-17-19-20-18-15/h8-9,22H,3-7,10H2,1-2H3,(H,17,18,19,20)

InChIKey

MWYHLEQJTQJHSS-UHFFFAOYSA-N

Smiles

c1(c(c(c(C(C)=O)cc1)O)CCC)OCCCCc1[nH]nnn1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
monkey LD oral > 500mg/kg (500mg/kg) GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" Fundamental and Applied Toxicology. Vol. 14, Pg. 123, 1990.
rat LD50 oral 650mg/kg (650mg/kg) LIVER: OTHER CHANGES Fundamental and Applied Toxicology. Vol. 10, Pg. 672, 1988.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 3.82 (none)   EXP
Water Solubility 19.9 mg/L 25 EST
Vapor Pressure 4.95E-11 mm Hg 25 EST
Henry's Law Constant 3.17E-12 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.16E-10 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.