CAS RN: 31008-18-1

magnolin

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  • Product code: starshine_CAS31008-18-1
  • Purity/Analytical Methods: >99.0%
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31008-18-1 / (3S,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan

Standard CAS: 31008-18-1 Multi CAS: Yes

Basic Information

CAS
31008-18-1
Multi CAS
Yes
Molecular Formula
C23H28O7
Molecular Weight
416.500000
Exact Mass
416.183503
InChI
InChI=1S/C23H28O7/c1-24-17-7-6-13(8-18(17)25-2)21-15-11-30-22(16(15)12-29-21)14-9-19(26-3)23(28-5)20(10-14)27-4/h6-10,15-16,21-22H,11-12H2,1-5H3/t15-,16-,21+,22+/m0/s1
InChIKey
MFIHSKBTNZNJIK-RZTYQLBFSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
7
H-bond acceptors
7
Molar refractivity
110.01
TPSA
64.61

LogP / Solubility

WLOGP
3.8
MLOGP
3.37
XLogP3
2.9
Consensus LogP
3.36
Log S (ESOL)
-4.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.37
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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