CAS RN: 53643-12-2
4-Methylumbelliferyl N,N-diacetyl-β-D-chitobioside, ≥98% (TLC)
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250729 | 1mg | Out of stock | Inquiry |
- Product code: LINM920549
53643-12-2 / N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Basic Information
CAS
53643-12-2
Multi CAS
Yes
Molecular Formula
C26H34N2O13
Molecular Weight
582.600000
Exact Mass
582.206089
InChI
InChI=1S/C26H34N2O13/c1-10-6-18(33)38-15-7-13(4-5-14(10)15)37-25-20(28-12(3)32)23(36)24(17(9-30)40-25)41-26-19(27-11(2)31)22(35)21(34)16(8-29)39-26/h4-7,16-17,19-26,29-30,34-36H,8-9H2,1-3H3,(H,27,31)(H,28,32)/t16-,17-,19-,20-,21-,22-,23-,24-,25-,26+/m1/s1
InChIKey
UPSFMJHZUCSEHU-JYGUBCOQSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
10
Fraction Csp3
0.58
Rotatable bonds
8
H-bond acceptors
13
H-bond donors
7
Molar refractivity
137.45
TPSA
226.48
LogP / Solubility
WLOGP
-2.61
MLOGP
-2.25
XLogP3
-2.9
Consensus LogP
-2.59
Log S (ESOL)
-1.46
Class (ESOL)
Soluble
Log S (Ali)
-2.45
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.24
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)
-8.13
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
9.5
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