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CAS 56652-53-0 (9S)-9-acetate- 6′-Methoxy-Cinchonan-9-ol molecular structure lightbox
CAS RN: 56652-53-0

(9S)-9-acetate- 6′-Methoxy-Cinchonan-9-ol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251123 100mg / 500mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS56652-53-0
  • Purity/Analytical Methods: >99.0%
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56652-53-0 / [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] acetate

Standard CAS: 56652-53-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
56652-53-0
Multi CAS
Yes
Molecular Formula
C22H26N2O3
Molecular Weight
366.500000
Exact Mass
366.194343
InChI
InChI=1S/C22H26N2O3/c1-4-15-13-24-10-8-16(15)11-21(24)22(27-14(2)25)18-7-9-23-20-6-5-17(26-3)12-19(18)20/h4-7,9,12,15-16,21-22H,1,8,10-11,13H2,2-3H3
InChIKey
LBXIBQQYUBUMMK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
10
Fraction Csp3
0.45
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
104.57
TPSA
51.66

LogP / Solubility

WLOGP
3.74
MLOGP
3.31
XLogP3
3.5
Consensus LogP
3.52
Log S (ESOL)
-4.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.75
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
Yes
Log Kp (skin permeation)
-2.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8

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