[email protected]
CAS 2831-75-6 Daurinoline molecular structure lightbox
CAS RN: 2831-75-6

Daurinoline

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250703 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2831-75-6
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

2831-75-6 / 1-[[4-[5-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-hydroxyphenoxy]phenyl]methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol

Standard CAS: 2831-75-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
2831-75-6
Multi CAS
Yes
Molecular Formula
C37H42N2O6
Molecular Weight
610.700000
Exact Mass
610.304287
InChI
InChI=1S/C37H42N2O6/c1-38-14-12-25-19-33(41)34(42-3)21-28(25)30(38)16-23-6-9-27(10-7-23)45-35-18-24(8-11-32(35)40)17-31-29-22-37(44-5)36(43-4)20-26(29)13-15-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/t30-,31-/m1/s1
InChIKey
APIHNXDZCYDPTF-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

Customers Also Viewed

Get In Touch

Contact Us