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CAS 57282-61-8 Hyaluronate Tetrasaccharide molecular structure lightbox
CAS RN: 57282-61-8

Hyaluronate Tetrasaccharide

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  • Product code: ICTH1284
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57282-61-8 / 6-[3-acetamido-2-[6-[3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Standard CAS: 57282-61-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
57282-61-8
Multi CAS
Yes
Molecular Formula
C28H44N2O23
Molecular Weight
776.600000
Exact Mass
776.233486
InChI
InChI=1S/C28H44N2O23/c1-5(33)29-9-18(11(35)7(3-31)47-25(9)46)49-28-17(41)15(39)20(22(53-28)24(44)45)51-26-10(30-6(2)34)19(12(36)8(4-32)48-26)50-27-16(40)13(37)14(38)21(52-27)23(42)43/h7-22,25-28,31-32,35-41,46H,3-4H2,1-2H3,(H,29,33)(H,30,34)(H,42,43)(H,44,45)
InChIKey
KIUKXJAPPMFGSW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
53
Fraction Csp3
0.86
Rotatable bonds
12
H-bond acceptors
21
H-bond donors
14
Molar refractivity
158.18
TPSA
399.71

LogP / Solubility

WLOGP
-9.28
MLOGP
-8.09
XLogP3
-7.4
Consensus LogP
-8.26
Log S (ESOL)
1.98
Class (ESOL)
Highly soluble
Log S (Ali)
0.77
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.55
Class (SILICOS-IT)
Highly 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)
-14.04

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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