CAS RN: 28541-83-5
4-Methylumbelliferyl α-D-Mannopyranoside
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock2 grade groups
- Product code: ICTM3023
- Purity/Analytical Methods: >97.0%(HPLC)
28541-83-5 / 4-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Basic Information
CAS
28541-83-5
Multi CAS
Yes
Molecular Formula
C16H18O8
Molecular Weight
338.310000
Exact Mass
338.100168
InChI
InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3
InChIKey
YUDPTGPSBJVHCN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
10
Fraction Csp3
0.44
Rotatable bonds
3
H-bond acceptors
8
H-bond donors
4
Molar refractivity
81.62
TPSA
129.59
LogP / Solubility
WLOGP
-0.72
MLOGP
-0.62
XLogP3
-0.8
Consensus LogP
-0.71
Log S (ESOL)
-1.59
Class (ESOL)
Soluble
Log S (Ali)
-1.81
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.62
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)
-5.29
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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