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CAS 72626-61-0 4-Methylumbelliferyl β-D-Cellobioside molecular structure lightbox
CAS RN: 72626-61-0

4-Methylumbelliferyl β-D-Cellobioside

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250407 100mg In stock Shanghai Inquiry
Batchno.20251010 1g In stock Shanghai Inquiry
Batchno.20250822 250mg In stock Shanghai Inquiry
  • Product code: ICTM3028
  • Purity/Analytical Methods: >98.0%(HPLC)
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72626-61-0 / 7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methylchromen-2-one

Standard CAS: 72626-61-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
72626-61-0
Multi CAS
Yes
Molecular Formula
C22H28O13
Molecular Weight
500.400000
Exact Mass
500.152991
InChI
InChI=1S/C22H28O13/c1-8-4-14(25)32-11-5-9(2-3-10(8)11)31-21-19(30)17(28)20(13(7-24)34-21)35-22-18(29)16(27)15(26)12(6-23)33-22/h2-5,12-13,15-24,26-30H,6-7H2,1H3/t12-,13-,15-,16+,17-,18-,19-,20-,21-,22+/m1/s1
InChIKey
PRTGXBPFDYMIJH-MKQZUAMYSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
10
Fraction Csp3
0.59
Rotatable bonds
6
H-bond acceptors
13
H-bond donors
7
Molar refractivity
114.25
TPSA
208.74

LogP / Solubility

WLOGP
-2.9
MLOGP
-2.51
XLogP3
-2.9
Consensus LogP
-2.77
Log S (ESOL)
-0.93
Class (ESOL)
Very soluble
Log S (Ali)
-1.57
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.23
Class (SILICOS-IT)
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)
-7.83

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
8

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