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CAS 2385-63-9 Liensinine perchlorate molecular structure lightbox
CAS RN: 2385-63-9

Liensinine perchlorate

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  • Product code: starshine_CAS2385-63-9
  • Purity/Analytical Methods: >99.0%
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2385-63-9 / 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

Standard CAS: 2385-63-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2385-63-9
Multi CAS
No
Molecular Formula
C37H43ClN2O10
Molecular Weight
711.200000
Exact Mass
710.260623
SMILES
CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC.OCl(=O)(=O)=O
InChI
InChI=1S/C37H42N2O6.ClHO4/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;2-1(3,4)5/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3;(H,2,3,4,5)/t30-,31-;/m1./s1
InChIKey
SBJXHMBOBQYZFA-XBPPRYKJSA-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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