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CAS 84-31-1 QUININONE (50 MG) molecular structure lightbox
CAS RN: 84-31-1

QUININONE (50 MG)

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3 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250911 100mg Out of stock Inquiry
Batchno.20250419 25mg Out of stock Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250920 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS84-31-1
  • Purity/Analytical Methods: >99.0%
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84-31-1 / (5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanone

Standard CAS: 84-31-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
84-31-1
Multi CAS
Yes
Molecular Formula
C20H22N2O2
Molecular Weight
322.400000
Exact Mass
322.168128
InChI
InChI=1S/C20H22N2O2/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/h3-6,8,11,13-14,19H,1,7,9-10,12H2,2H3
InChIKey
SRFCUPVBYYAMIL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
10
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
94.4
TPSA
42.43

LogP / Solubility

WLOGP
3.32
MLOGP
2.94
XLogP3
3.4
Consensus LogP
3.22
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.99
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)
-2.33

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
7.5

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