CAS RN: 522-60-1
ETHYLHYDROCUPREINE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS522-60-1
- Purity/Analytical Methods: >99.0%
522-60-1 / (6-ethoxyquinolin-4-yl)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methanol
Basic Information
CAS
522-60-1
Multi CAS
Yes
Molecular Formula
C21H28N2O2
Molecular Weight
340.500000
Exact Mass
340.215078
InChI
InChI=1S/C21H28N2O2/c1-3-14-13-23-10-8-15(14)11-20(23)21(24)17-7-9-22-19-6-5-16(25-4-2)12-18(17)19/h5-7,9,12,14-15,20-21,24H,3-4,8,10-11,13H2,1-2H3
InChIKey
SUWZHLCNFQWNPE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
10
Fraction Csp3
0.57
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
99.74
TPSA
45.59
LogP / Solubility
WLOGP
3.79
MLOGP
3.35
XLogP3
3.5
Consensus LogP
3.55
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.62
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8
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