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CAS 92117-94-7 4′-methoxypuerarin molecular structure lightbox
CAS RN: 92117-94-7

4′-methoxypuerarin

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2 package records0 with current stock2 grade groups
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Batchno.20250208 5mg / 10mg Out of stock 5-7 business days Inquiry
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Batchno.20260415 10mg Out of stock Inquiry
  • Product code: starshine_CAS92117-94-7
  • Purity/Analytical Methods: >99.0%
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92117-94-7 / 7-hydroxy-3-(4-methoxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Standard CAS: 92117-94-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
92117-94-7
Multi CAS
Yes
Molecular Formula
C22H22O10
Molecular Weight
446.400000
Exact Mass
446.121297
InChI
InChI=1S/C22H22O9/c1-29-11-4-2-10(3-5-11)13-9-30-21-12(17(13)25)6-7-14(24)16(21)22-20(28)19(27)18(26)15(8-23)31-22/h2-7,9,15,18-20,22-24,26-28H,8H2,1H3/t15-,18-,19+,20-,22+/m1/s1
InChIKey
UWRLUNPRLSNXRR-PGPONNFDSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
16
Fraction Csp3
0.32
Rotatable bonds
5
H-bond acceptors
10
H-bond donors
5
Molar refractivity
110.53
TPSA
159.05

LogP / Solubility

WLOGP
0.35
MLOGP
0.34
XLogP3
0.6
Consensus LogP
0.43
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
Class (SILICOS-IT)
Poorly 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)
-5.19

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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