CAS RN: 131543-23-2
WIN 55212-2 Mesylate
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: ICTW0019
- Purity/Analytical Methods: >98.0%(HPLC)
131543-23-2 / methanesulfonic acid;[(11R)-2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone
Basic Information
CAS
131543-23-2
Multi CAS
No
Molecular Formula
C28H30N2O6S
Molecular Weight
522.600000
Exact Mass
522.182458
SMILES
CC1=C(C2=C3N1[C@@H](COC3=CC=C2)CN4CCOCC4)C(=O)C5=CC=CC6=CC=CC=C65.CS(=O)(=O)O
InChI
InChI=1S/C27H26N2O3.CH4O3S/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28;1-5(2,3)4/h2-11,20H,12-17H2,1H3;1H3,(H,2,3,4)/t20-;/m1./s1
InChIKey
FSGCSTPOPBJYSX-VEIFNGETSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
19
Fraction Csp3
0.32
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
1
Molar refractivity
143.32
TPSA
98.07
LogP / Solubility
WLOGP
4.1
MLOGP
3.65
XLogP3
4.1
Consensus LogP
3.95
Log S (ESOL)
-5.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.81
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.94
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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