CAS RN: 125906-49-2
3-(β-D-Glucopyranosyloxy)-1,6-dihydroxy-2-methyl-9,10-anthracenedione
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250831 | 1mg / 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS125906-49-2
- Purity/Analytical Methods: >99.0%
125906-49-2 / 1,6-dihydroxy-2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
Basic Information
CAS
125906-49-2
Multi CAS
No
Molecular Formula
C21H20O10
Molecular Weight
432.400000
Exact Mass
432.105647
SMILES
CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C21H20O10/c1-7-12(30-21-20(29)19(28)18(27)13(6-22)31-21)5-11-14(15(7)24)17(26)9-3-2-8(23)4-10(9)16(11)25/h2-5,13,18-24,27-29H,6H2,1H3/t13-,18-,19+,20-,21-/m1/s1
InChIKey
VAYOQBYWKYSEQY-PTKNJCLRSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
10
H-bond donors
6
Molar refractivity
102.21
TPSA
173.98
LogP / Solubility
WLOGP
-0.64
MLOGP
-0.54
XLogP3
0.9
Consensus LogP
-0.09
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.3
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)
-5.81
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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