CAS RN: 937275-23-5
Montelukast Methyl Ketone
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS937275-23-5
- Purity/Analytical Methods: >99.0%
937275-23-5 / 2-[1-[[(1R)-3-(2-acetylphenyl)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
Basic Information
CAS
937275-23-5
Multi CAS
Yes
Molecular Formula
C34H32CLNO3S
Molecular Weight
570.100000
Exact Mass
569.179143
InChI
InChI=1S/C34H32ClNO3S/c1-23(37)30-8-3-2-6-25(30)12-16-32(40-22-34(17-18-34)21-33(38)39)27-7-4-5-24(19-27)9-14-29-15-11-26-10-13-28(35)20-31(26)36-29/h2-11,13-15,19-20,32H,12,16-18,21-22H2,1H3,(H,38,39)/b14-9+/t32-/m1/s1
InChIKey
DYLOVNSFPNMSRY-OTVRWNPNSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
22
Fraction Csp3
0.26
Rotatable bonds
12
H-bond acceptors
4
H-bond donors
1
Molar refractivity
166.01
TPSA
67.26
LogP / Solubility
WLOGP
8.92
MLOGP
7.9
XLogP3
7.7
Consensus LogP
8.17
Log S (ESOL)
-8.61
Class (ESOL)
Insoluble
Log S (Ali)
-10.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.21
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.14
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5
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