![CAS 774554-52-8 (1-AZA-BICYCLO[2.2.2]OCT-3-YL)-(4-METHOXY-BENZYL)-AMINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB4306911.gif)
CAS RN: 774554-52-8
(1-AZA-BICYCLO[2.2.2]OCT-3-YL)-(4-METHOXY-BENZYL)-AMINE
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS774554-52-8
- Purity/Analytical Methods: >99.0%
774554-52-8 / N-[(4-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
Basic Information
CAS
774554-52-8
Multi CAS
No
Molecular Formula
C15H22N2O
Molecular Weight
246.350000
Exact Mass
246.173213
InChI
InChI=1S/C15H22N2O/c1-18-14-4-2-12(3-5-14)10-16-15-11-17-8-6-13(15)7-9-17/h2-5,13,15-16H,6-11H2,1H3
InChIKey
UVRVRMDWJNKPEL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
72.79
TPSA
24.5
LogP / Solubility
WLOGP
1.88
MLOGP
1.66
XLogP3
1.9
Consensus LogP
1.81
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.3
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)
-2.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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