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CAS 149368-06-9 ALPHA-DELTA-UA-[1->3]-GLCNAC SODIUM SALT molecular structure lightbox
CAS RN: 149368-06-9

ALPHA-DELTA-UA-[1->3]-GLCNAC SODIUM SALT

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2 package records1 with current stock2 grade groups
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  • Product code: starshine_CAS149368-06-9
  • Purity/Analytical Methods: >99.0%
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149368-06-9 / sodium (2R,3R,4S)-2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate

Standard CAS: 149368-06-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
149368-06-9
Multi CAS
No
Molecular Formula
C14H20NNaO11
Molecular Weight
401.300000
Exact Mass
401.093405
SMILES
CC(=O)N[C@@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)O[C@H]1[C@@H]([C@H](C=C(O1)C(=O)[O-])O)O.[Na+]
InChI
InChI=1S/C14H21NO11.Na/c1-5(18)15-6(3-16)12(10(21)8(20)4-17)26-14-11(22)7(19)2-9(25-14)13(23)24;/h2-3,6-8,10-12,14,17,19-22H,4H2,1H3,(H,15,18)(H,23,24);/q;+1/p-1
InChIKey
RCSGFYXVBIMRPV-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.64
Rotatable bonds
9
H-bond acceptors
11
H-bond donors
6
Molar refractivity
77.62
TPSA
205.91

LogP / Solubility

WLOGP
-8.49
MLOGP
-7.45
XLogP3
-8.49
Consensus LogP
-8.14
Log S (ESOL)
3.62
Class (ESOL)
Highly soluble
Log S (Ali)
3.28
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
3.7
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)
-11.2

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
6

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