CAS RN: 572-59-8
(9R)-6′-methoxycinchonan-9-ol
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260602 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS572-59-8
- Purity/Analytical Methods: >99.0%
572-59-8 / (5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol
Basic Information
CAS
572-59-8
Multi CAS
Yes
Molecular Formula
C20H24N2O2
Molecular Weight
324.400000
Exact Mass
324.183778
InChI
InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3
InChIKey
LOUPRKONTZGTKE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
10
Fraction Csp3
0.45
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
95.03
TPSA
45.59
LogP / Solubility
WLOGP
3.17
MLOGP
2.81
XLogP3
2.9
Consensus LogP
2.96
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
8
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