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CAS 28189-90-4 Sinensin molecular structure lightbox
CAS RN: 28189-90-4

Sinensin

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Batchno.20250220 5mg Out of stock Inquiry
  • Product code: starshine_CAS28189-90-4
  • Purity/Analytical Methods: >99.0%
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28189-90-4 / (2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one

Standard CAS: 28189-90-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
28189-90-4
Multi CAS
Yes
Molecular Formula
C21H22O11
Molecular Weight
450.400000
Exact Mass
450.116212
InChI
InChI=1S/C21H22O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17-25,27-29H,7H2/t13-,15-,17+,18+,19-,20-,21-/m1/s1
InChIKey
UDIXYHJHYVDNOG-JUIPTLLLSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
11
H-bond donors
7
Molar refractivity
104.32
TPSA
186.37

LogP / Solubility

WLOGP
-1.05
MLOGP
-0.89
Consensus LogP
-0.65
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.2
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)
-6.21

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5

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