CAS RN: 54954-73-3
METHYL 3-QUINUCLIDINECARBOXYLATE HYDROCHLORIDE
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS54954-73-3
- Purity/Analytical Methods: >99.0%
54954-73-3 / methyl 1-azabicyclo[2.2.2]octane-3-carboxylate;hydrochloride
Basic Information
CAS
54954-73-3
Multi CAS
Yes
Molecular Formula
C9H16CLNO2
Molecular Weight
205.680000
Exact Mass
205.086956
InChI
InChI=1S/C9H15NO2.ClH/c1-12-9(11)8-6-10-4-2-7(8)3-5-10;/h7-8H,2-6H2,1H3;1H
InChIKey
NDTQASSGEAZYOT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.89
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.92
TPSA
29.54
LogP / Solubility
WLOGP
0.92
MLOGP
0.81
XLogP3
0.92
Consensus LogP
0.88
Log S (ESOL)
-1.63
Class (ESOL)
Soluble
Log S (Ali)
-1.91
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.88
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)
-3.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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