![CAS 28757-27-9 5-[(β-D-Glucopyranosyl)oxy]-4′,7-dihydroxyflavone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/28757-27-9.gif)
CAS RN: 28757-27-9
5-[(β-D-Glucopyranosyl)oxy]-4′,7-dihydroxyflavone
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS28757-27-9
- Purity/Analytical Methods: >99.0%
28757-27-9 / 7-hydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Basic Information
CAS
28757-27-9
Multi CAS
Yes
Molecular Formula
C21H20O10
Molecular Weight
432.400000
Exact Mass
432.105647
InChI
InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)30-15-6-11(24)5-14-17(15)12(25)7-13(29-14)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2
InChIKey
ZFPMFULXUJZHFG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
6
Molar refractivity
105.64
TPSA
170.05
LogP / Solubility
WLOGP
0.05
MLOGP
0.07
XLogP3
-0.6
Consensus LogP
-0.16
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.99
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
Low
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)
-5.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
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