CAS RN: 549-56-4
QUININE SULFATE
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock1 grade group
- Product code: starshine_CAS549-56-4
- Purity/Analytical Methods: >99.0%
549-56-4 / bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);sulfuric acid
Basic Information
CAS
549-56-4
Multi CAS
Yes
Molecular Formula
C40H50N4O8S
Molecular Weight
746.900000
Exact Mass
746.334936
InChI
InChI=1S/2C20H24N2O2.H2O4S/c2*1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-5(2,3)4/h2*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4)/t2*13-,14-,19-,20+;/m00./s1
InChIKey
RONWGALEIBILOG-VMJVVOMYSA-N
Computed Properties
Structural Parameters
Heavy atom count
53
Aromatic heavy atom count
20
Fraction Csp3
0.45
Rotatable bonds
8
H-bond acceptors
10
H-bond donors
4
Molar refractivity
204.23
TPSA
165.78
LogP / Solubility
WLOGP
5.69
MLOGP
5.08
XLogP3
5.69
Consensus LogP
5.49
Log S (ESOL)
-7.81
Class (ESOL)
Insoluble
Log S (Ali)
-9.8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.2
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.23
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
Customers Also Viewed
-
methyl (16alpha,17beta)-17-hydroxyyohimban-16-carboxylate
- CAS RN: 549-84-8
- Product Code: starshine_CAS549-84-8
- Purity/Analytical method: >99.0%
-
hydrocotarnine
- CAS RN: 550-10-7
- Product Code: starshine_CAS550-10-7
- Purity/Analytical method: >99.0%
-
ISOTOCIN
- CAS RN: 550-21-0
- Product Code: starshine_CAS550-21-0
- Purity/Analytical method: >99.0%
-
-
amisometradine
- CAS RN: 550-28-7
- Product Code: starshine_CAS550-28-7
- Purity/Analytical method: >99.0%
-
