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CAS 42830-48-8 Catechin 7-xyloside molecular structure lightbox
CAS RN: 42830-48-8

Catechin 7-xyloside

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2 package records0 with current stock2 grade groups
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  • Product code: starshine_CAS42830-48-8
  • Purity/Analytical Methods: >99.0%
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42830-48-8 / (2S,3R,4S,5R)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-3,4,5-triol

Standard CAS: 42830-48-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
42830-48-8
Multi CAS
Yes
Molecular Formula
C20H22O10
Molecular Weight
422.400000
Exact Mass
422.121297
InChI
InChI=1S/C20H22O10/c21-11-2-1-8(3-13(11)23)19-14(24)6-10-12(22)4-9(5-16(10)30-19)29-20-18(27)17(26)15(25)7-28-20/h1-5,14-15,17-27H,6-7H2/t14-,15+,17-,18+,19+,20-/m0/s1
InChIKey
UQKKDJWFQBNZBJ-MLYGIHNMSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
10
H-bond donors
7
Molar refractivity
99.35
TPSA
169.3

LogP / Solubility

WLOGP
-0.34
MLOGP
-0.27
XLogP3
-1.4
Consensus LogP
-0.67
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.48
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)
-5.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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