CAS RN: 54328-33-5
Dermatan Sulfate Sodium Salt
Product Availability
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8 package records5 with current stock4 grade groups
- Product code: ICTD3672
54328-33-5 / (2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
Basic Information
CAS
54328-33-5
Multi CAS
Yes
Molecular Formula
C14H21NO15S-2
Molecular Weight
475.400000
Exact Mass
475.063190
InChI
InChI=1S/C14H23NO15S/c1-3(17)15-5-10(9(30-31(24,25)26)4(2-16)27-13(5)23)28-14-8(20)6(18)7(19)11(29-14)12(21)22/h4-11,13-14,16,18-20,23H,2H2,1H3,(H,15,17)(H,21,22)(H,24,25,26)/p-2/t4-,5-,6+,7+,8-,9+,10-,11-,13-,14-/m1/s1
InChIKey
AVJBPWGFOQAPRH-FWMKGIEWSA-L
Computed Properties
Structural Parameters
Heavy atom count
31
Fraction Csp3
0.86
Rotatable bonds
7
H-bond acceptors
15
H-bond donors
6
Molar refractivity
86.7
TPSA
264.5
LogP / Solubility
WLOGP
-7.01
MLOGP
-6.14
XLogP3
-4.3
Consensus LogP
-5.82
Log S (ESOL)
2.09
Class (ESOL)
Highly soluble
Log S (Ali)
1.6
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.23
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)
-10.6
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
7.5
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