CAS RN: 3413-58-9
ETHYLHYDROCUPREINE HYDROCHLORIDE
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- Product code: starshine_CAS3413-58-9
- Purity/Analytical Methods: >99.0%
3413-58-9 / (R)-(6-ethoxyquinolin-4-yl)-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanol;hydrochloride
Basic Information
CAS
3413-58-9
Multi CAS
Yes
Molecular Formula
C21H29CLN2O2
Molecular Weight
376.900000
Exact Mass
376.191756
InChI
InChI=1S/C21H28N2O2.ClH/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;1H/t14-,15?,20-,21+;/m0./s1
InChIKey
QNRATNLHPGXHMA-GBZKOJAPSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
10
Fraction Csp3
0.57
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
106.99
TPSA
45.59
LogP / Solubility
WLOGP
4.21
MLOGP
3.73
XLogP3
4.21
Consensus LogP
4.05
Log S (ESOL)
-4.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.2
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-2.03
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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