CAS RN: 62499-28-9
Citric acid tris(p-β-D-glucopyranosyloxybenzyl) ester
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3 package records1 with current stock2 grade groups
- Product code: starshine_CAS62499-28-9
- Purity/Analytical Methods: >99.0%
62499-28-9 / tris[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-hydroxypropane-1,2,3-tricarboxylate
Basic Information
CAS
62499-28-9
Multi CAS
Yes
Molecular Formula
C45H56O25
Molecular Weight
996.900000
Exact Mass
996.311067
InChI
InChI=1S/C45H56O25/c46-15-27-32(51)35(54)38(57)41(68-27)65-24-7-1-21(2-8-24)18-62-30(49)13-45(61,44(60)64-20-23-5-11-26(12-6-23)67-43-40(59)37(56)34(53)29(17-48)70-43)14-31(50)63-19-22-3-9-25(10-4-22)66-42-39(58)36(55)33(52)28(16-47)69-42/h1-12,27-29,32-43,46-48,51-59,61H,13-20H2/t27-,28-,29-,32-,33-,34-,35+,36+,37+,38-,39-,40-,41-,42-,43-/m1/s1
InChIKey
WYKQPGOKTKQHQG-SHGJSZTHSA-N
Computed Properties
Structural Parameters
Heavy atom count
70
Aromatic heavy atom count
18
Fraction Csp3
0.53
Rotatable bonds
20
H-bond acceptors
25
H-bond donors
13
Molar refractivity
226.08
TPSA
397.27
LogP / Solubility
WLOGP
-4.74
MLOGP
-4.07
XLogP3
-3
Consensus LogP
-3.94
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
Class (SILICOS-IT)
Slightly 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)
-12.16
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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