CAS RN: 6817-41-0
Isoliensinine
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS6817-41-0
- Purity/Analytical Methods: >99.0%
6817-41-0 / (1R)-1-[[4-hydroxy-3-[[(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
Basic Information
CAS
6817-41-0
Multi CAS
Yes
Molecular Formula
C37H42N2O6
Molecular Weight
610.700000
Exact Mass
610.304287
InChI
InChI=1S/C37H42N2O6/c1-38-15-13-26-20-36(44-5)37(22-29(26)30(38)16-23-6-9-27(42-3)10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-33(41)34(43-4)19-25(28)12-14-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/t30-,31-/m1/s1
InChIKey
AJPXZTKPPINUKN-FIRIVFDPSA-N
Computed Properties
Structural Parameters
Heavy atom count
45
Aromatic heavy atom count
24
Fraction Csp3
0.35
Rotatable bonds
9
H-bond acceptors
8
H-bond donors
2
Molar refractivity
174.39
TPSA
83.86
LogP / Solubility
WLOGP
6.46
MLOGP
5.73
XLogP3
6.4
Consensus LogP
6.2
Log S (ESOL)
-7.5
Class (ESOL)
Insoluble
Log S (Ali)
-9.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.07
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.86
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5
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