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CAS 524-17-4 DAURICINE molecular structure lightbox
CAS RN: 524-17-4

DAURICINE

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  • Product code: starshine_CAS524-17-4
  • Purity/Analytical Methods: >99.0%
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524-17-4 / 4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenol

Standard CAS: 524-17-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
524-17-4
Multi CAS
Yes
Molecular Formula
C38H44N2O6
Molecular Weight
624.800000
Exact Mass
624.319937
InChI
InChI=1S/C38H44N2O6/c1-39-15-13-26-20-35(42-3)37(44-5)22-29(26)31(39)17-24-7-10-28(11-8-24)46-34-19-25(9-12-33(34)41)18-32-30-23-38(45-6)36(43-4)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32-/m1/s1
InChIKey
AQASRZOCERRGBL-ROJLCIKYSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
24
Fraction Csp3
0.37
Rotatable bonds
10
H-bond acceptors
8
H-bond donors
1
Molar refractivity
179.27
TPSA
72.86

LogP / Solubility

WLOGP
6.76
MLOGP
6
XLogP3
6.7
Consensus LogP
6.49
Log S (ESOL)
-7.7
Class (ESOL)
Insoluble
Log S (Ali)
-9.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.53
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.73

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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