CAS 2586-96-1 Liensinine molecular structure

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CAS RN: 2586-96-1

Liensinine

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5 package records5 with current stock1 grade group

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Batch No.	Package	Availability	Warehouse	Inquiry
Batchno.20250310	100mg	In stock	Shanghai	Inquiry
Batchno.20250715	10mg	In stock	Shanghai	Inquiry
Batchno.20250712	250mg	In stock	Shanghai	Inquiry
Batchno.20251208	25mg	In stock	Shanghai	Inquiry
Batchno.20250526	50mg	In stock	Shanghai	Inquiry

Product code: starshine_CAS2586-96-1
Purity/Analytical Methods: >99.0%

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2586-96-1 / 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

Standard CAS: 2586-96-1 Multi CAS: No

Basic Information Computed Properties

Basic Information

CAS

2586-96-1

Multi CAS

Molecular Formula

C37H42N2O6

Molecular Weight

610.700000

Exact Mass

610.304287

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

InChI

InChI=1S/C37H42N2O6/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/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/t30-,31-/m1/s1

InChIKey

XCUCMLUTCAKSOZ-FIRIVFDPSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.35

Rotatable bonds

H-bond acceptors

H-bond donors

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

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Yes

Log Kp (skin permeation)

-1.86

Drug-likeness / Medicinal Chemistry

Lipinski

Ghose

Veber

Yes

Egan

Muegge

Bioavailability score

0.17

Leadlikeness

Synthetic Accessibility

6.5

Liensinine

Product Availability

2586-96-1 / 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

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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