CAS RN: 80-50-2
ANISOTROPINE METHYLBROMIDE
Product Availability
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7 package records4 with current stock3 grade groups
- Product code: starshine_CAS80-50-2
- Purity/Analytical Methods: >99.0%
80-50-2 / [(1R,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-propylpentanoate bromide
Basic Information
CAS
80-50-2
Multi CAS
Yes
Molecular Formula
BC17H32O2Rn
Molecular Weight
362.300000
Exact Mass
361.161640
InChI
InChI=1S/C17H32NO2.BrH/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4;/h13-16H,5-12H2,1-4H3;1H/q+1;/p-1/t14-,15-;/m1./s1
InChIKey
QSFKGMJOKUZAJM-CTHHTMFSSA-M
Computed Properties
Structural Parameters
Heavy atom count
21
Fraction Csp3
0.94
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
81.34
TPSA
26.3
LogP / Solubility
WLOGP
0.52
MLOGP
0.48
XLogP3
0.52
Consensus LogP
0.51
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.17
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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