CAS RN: 5088-90-4
Liensinine diperchlorate
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS5088-90-4
- Purity/Analytical Methods: >99.0%
5088-90-4 / 4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[[(1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenol;perchloric acid
Basic Information
CAS
5088-90-4
Multi CAS
Yes
Molecular Formula
C37H43CLN2O10
Molecular Weight
711.200000
Exact Mass
710.260623
InChI
InChI=1S/C37H42N2O6.2ClHO4/c1-38-14-13-26-20-35(43-4)37(22-29(26)30(38)16-23-6-9-27(40)10-7-23)45-33-18-24(8-11-32(33)41)17-31-28-21-36(44-5)34(42-3)19-25(28)12-15-39(31)2;2*2-1(3,4)5/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3;2*(H,2,3,4,5)/t30-,31?;;/m1../s1
InChIKey
BGUPXKYVHOSZPY-JEAINSHJSA-N
Computed Properties
Structural Parameters
Heavy atom count
50
Aromatic heavy atom count
24
Fraction Csp3
0.35
Rotatable bonds
9
H-bond acceptors
12
H-bond donors
3
Molar refractivity
176.6
TPSA
173.27
LogP / Solubility
WLOGP
2.34
MLOGP
2.12
XLogP3
2.34
Consensus LogP
2.27
Log S (ESOL)
-5.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.3
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
No
Log Kp (skin permeation)
-5.4
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5
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