CAS RN: 7432-72-6
Methyl 2,3,4-triacetate-alpha-D-glucopyranoside
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS7432-72-6
- Purity/Analytical Methods: >99.0%
7432-72-6 / [(2R,3R,4S,5R)-4,5-diacetyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] acetate
Basic Information
CAS
7432-72-6
Multi CAS
Yes
Molecular Formula
C13H20O9
Molecular Weight
320.290000
Exact Mass
320.110732
InChI
InChI=1S/C13H20O9/c1-6(15)19-10-9(5-14)22-13(18-4)12(21-8(3)17)11(10)20-7(2)16/h9-14H,5H2,1-4H3/t9-,10-,11+,12-,13?/m1/s1
InChIKey
OBVFJYUDIWPVKD-HENWMNBSSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Fraction Csp3
0.77
Rotatable bonds
5
H-bond acceptors
9
H-bond donors
1
Molar refractivity
69.42
TPSA
117.59
LogP / Solubility
WLOGP
-0.85
MLOGP
-0.74
XLogP3
-0.9
Consensus LogP
-0.83
Log S (ESOL)
-0.96
Class (ESOL)
Very soluble
Log S (Ali)
-1.57
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.63
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
5
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