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CAS 34298-86-7 RHEIN-8-GLUCOSIDE molecular structure lightbox
CAS RN: 34298-86-7

RHEIN-8-GLUCOSIDE

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  • Product code: starshine_CAS34298-86-7
  • Purity/Analytical Methods: >99.0%
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34298-86-7 / 4-hydroxy-9,10-dioxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid

Standard CAS: 34298-86-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
34298-86-7
Multi CAS
Yes
Molecular Formula
C21H18O11
Molecular Weight
446.400000
Exact Mass
446.084911
InChI
InChI=1S/C21H18O11/c22-6-12-16(25)18(27)19(28)21(32-12)31-11-3-1-2-8-14(11)17(26)13-9(15(8)24)4-7(20(29)30)5-10(13)23/h1-5,12,16,18-19,21-23,25,27-28H,6H2,(H,29,30)/t12-,16-,18+,19-,21-/m1/s1
InChIKey
WYKUTTFFZMQCGO-HTRBZNBPSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
6
Molar refractivity
102.77
TPSA
191.05

LogP / Solubility

WLOGP
-0.96
MLOGP
-0.81
XLogP3
0.4
Consensus LogP
-0.46
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.25
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)
-6.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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