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CAS 97914-19-7 3,4′-Dihydroxy-3′,5,7-trimethoxyflavan molecular structure lightbox
CAS RN: 97914-19-7

3,4′-Dihydroxy-3′,5,7-trimethoxyflavan

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Batchno.20250218 1mg Out of stock Inquiry
  • Product code: starshine_CAS97914-19-7
  • Purity/Analytical Methods: >99.0%
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97914-19-7 / (2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-ol

Standard CAS: 97914-19-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
97914-19-7
Multi CAS
Yes
Molecular Formula
C18H20O6
Molecular Weight
332.300000
Exact Mass
332.125988
InChI
InChI=1S/C18H20O6/c1-21-11-7-15(22-2)12-9-14(20)18(24-16(12)8-11)10-4-5-13(19)17(6-10)23-3/h4-8,14,18-20H,9H2,1-3H3
InChIKey
IJCWCJRLHJAVFD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
87.28
TPSA
77.38

LogP / Solubility

WLOGP
2.46
MLOGP
2.18
XLogP3
1.3
Consensus LogP
1.98
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.34
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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