CAS RN: 50488-89-6
Aloe-emodin-3-(hydroxymethyl)-O-β-D-glucopyranoside
Product Availability
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS50488-89-6
- Purity/Analytical Methods: >99.0%
50488-89-6 / 1,8-dihydroxy-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]anthracene-9,10-dione
Basic Information
CAS
50488-89-6
Multi CAS
Yes
Molecular Formula
C21H20O10
Molecular Weight
432.400000
Exact Mass
432.105647
InChI
InChI=1S/C21H20O10/c22-6-13-17(26)19(28)20(29)21(31-13)30-7-8-4-10-15(12(24)5-8)18(27)14-9(16(10)25)2-1-3-11(14)23/h1-5,13,17,19-24,26,28-29H,6-7H2/t13-,17-,19+,20-,21-/m1/s1
InChIKey
ASQHVCDULHERIH-JNHRPPPUSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
6
Molar refractivity
101.63
TPSA
173.98
LogP / Solubility
WLOGP
-0.81
MLOGP
-0.69
XLogP3
0.2
Consensus LogP
-0.43
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
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)
-5.93
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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