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CAS 83-75-0 EUQUININE molecular structure lightbox
CAS RN: 83-75-0

EUQUININE

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Batchno.20260621 100mg In stock Shanghai Inquiry
  • Product code: starshine_CAS83-75-0
  • Purity/Analytical Methods: >99.0%
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83-75-0 / [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] ethyl carbonate

Standard CAS: 83-75-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
83-75-0
Multi CAS
Yes
Molecular Formula
C23H28N2O4
Molecular Weight
396.500000
Exact Mass
396.204907
InChI
InChI=1S/C23H28N2O4/c1-4-15-14-25-11-9-16(15)12-21(25)22(29-23(26)28-5-2)18-8-10-24-20-7-6-17(27-3)13-19(18)20/h4,6-8,10,13,15-16,21-22H,1,5,9,11-12,14H2,2-3H3/t15-,16-,21-,22+/m0/s1
InChIKey
NSBRKSWSLRQPJW-WWLNLUSPSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
10
Fraction Csp3
0.48
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
110.92
TPSA
60.89

LogP / Solubility

WLOGP
4.35
MLOGP
3.86
XLogP3
4.2
Consensus LogP
4.14
Log S (ESOL)
-4.9
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.57
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)
-2.05

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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