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CAS 1187586-58-8 Montelukast EP IMpurity E molecular structure lightbox
CAS RN: 1187586-58-8

Montelukast EP IMpurity E

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Batchno.20260531 10mg / 50mg Out of stock 5-7 business days Inquiry
  • Product code: LINM927064
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1187586-58-8 / 2-[1-[[(1R)-1-[3-[(1S)-1-[[1-(carboxymethyl)cyclopropyl]methylsulfanyl]-2-(7-chloroquinolin-2-yl)ethyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid

(R,S)-Montelukast Bis-sulfide | Montelukast EP impurity E | 2-[1-[[(1R)-1-[3-[(1S)-1-[[1-(carboxymethyl)cyclopropyl]methylsulfanyl]-2-(7-chloroquinolin-2-yl)ethyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid

Standard CAS: 1187586-58-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1187586-58-8
Multi CAS
Yes
Molecular Formula
C41H46ClNO5S2
Molecular Weight
732.400000
Exact Mass
731.250594
SMILES
CC(C)(C1=CC=CC=C1CC[C@H](C2=CC(=CC=C2)[C@H](CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)SCC6(CC6)CC(=O)O)O
InChI
InChI=1S/C41H46ClNO5S2/c1-39(2,48)33-9-4-3-6-27(33)12-15-35(49-25-40(16-17-40)23-37(44)45)29-7-5-8-30(20-29)36(50-26-41(18-19-41)24-38(46)47)22-32-14-11-28-10-13-31(42)21-34(28)43-32/h3-11,13-14,20-21,35-36,48H,12,15-19,22-26H2,1-2H3,(H,44,45)(H,46,47)/t35-,36+/m1/s1
InChIKey
SJNODSMYYCYZTO-XDSPJLLDSA-N
Synonyms
(R,S)-Montelukast Bis-sulfide Montelukast EP impurity E 2-[1-[[(1R)-1-[3-[(1S)-1-[[1-(carboxymethyl)cyclopropyl]methylsulfanyl]-2-(7-chloroquinolin-2-yl)ethyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid TL51FC9FWV Montelukast impurity E (R,S)

Computed Properties

Structural Parameters

Heavy atom count
50
Aromatic heavy atom count
22
Fraction Csp3
0.44
Rotatable bonds
18
H-bond acceptors
6
H-bond donors
3
Molar refractivity
205.14
TPSA
107.72

LogP / Solubility

WLOGP
10.05
MLOGP
8.91
XLogP3
8
Consensus LogP
8.99
Log S (ESOL)
-9.85
Class (ESOL)
Insoluble
Log S (Ali)
-12.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.92
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.05

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5

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