CAS RN: 75208-40-1
quinuclidine-3-carboxylic acid
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS75208-40-1
- Purity/Analytical Methods: >99.0%
75208-40-1 / (3R)-1-azabicyclo[2.2.2]octane-3-carboxylic acid
Basic Information
CAS
75208-40-1
Multi CAS
Yes
Molecular Formula
C8H13NO2
Molecular Weight
155.190000
Exact Mass
155.094629
InChI
InChI=1S/C8H13NO2/c10-8(11)7-5-9-3-1-6(7)2-4-9/h6-7H,1-5H2,(H,10,11)/t7-/m0/s1
InChIKey
PUIHXLMMFNAYNW-ZETCQYMHSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.88
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
40.29
TPSA
40.54
LogP / Solubility
WLOGP
0.41
MLOGP
0.36
XLogP3
-2
Consensus LogP
-0.41
Log S (ESOL)
-1
Class (ESOL)
Very soluble
Log S (Ali)
-1.13
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.13
Class (SILICOS-IT)
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)
-3.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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