CAS RN: 30197-14-9

3,5-DIHYDROXY-4′-METHOXYSTILBENE 3-O-BETA-D-GLUCOSIDE

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  • Product code: starshine_CAS30197-14-9
  • Purity/Analytical Methods: >99.0%
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30197-14-9 / 2-[3-hydroxy-5-[2-(4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 30197-14-9 Multi CAS: Yes

Basic Information

CAS
30197-14-9
Multi CAS
Yes
Molecular Formula
C21H24O8
Molecular Weight
404.400000
Exact Mass
404.147118
InChI
InChI=1S/C21H24O8/c1-27-15-6-4-12(5-7-15)2-3-13-8-14(23)10-16(9-13)28-21-20(26)19(25)18(24)17(11-22)29-21/h2-10,17-26H,11H2,1H3
InChIKey
MFMQRDLLSRLUJY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
5
Molar refractivity
104.42
TPSA
128.84

LogP / Solubility

WLOGP
0.75
MLOGP
0.68
XLogP3
1.4
Consensus LogP
0.94
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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