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CAS 125455-62-1 D-GALACTOSE-6-SULFATE, SODIUM SALT molecular structure lightbox
CAS RN: 125455-62-1

D-GALACTOSE-6-SULFATE, SODIUM SALT

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  • Product code: starshine_CAS125455-62-1
  • Purity/Analytical Methods: >99.0%
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125455-62-1 / sodium [(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] sulfate

Standard CAS: 125455-62-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
125455-62-1
Multi CAS
No
Molecular Formula
C6H11NaO9S
Molecular Weight
282.200000
Exact Mass
282.002147
SMILES
C([C@H]([C@@H]([C@@H]([C@H](C=O)O)O)O)O)OS(=O)(=O)[O-].[Na+]
InChI
InChI=1S/C6H12O9S.Na/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;/h1,3-6,8-11H,2H2,(H,12,13,14);/q;+1/p-1/t3-,4+,5+,6-;/m0./s1
InChIKey
NTLPRJIGOOEWLH-NQZVPSPJSA-M

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.83
Rotatable bonds
7
H-bond acceptors
9
H-bond donors
4
Molar refractivity
45.74
TPSA
164.42

LogP / Solubility

WLOGP
-6.89
MLOGP
-6.05
XLogP3
-6.89
Consensus LogP
-6.61
Log S (ESOL)
3.21
Class (ESOL)
Highly soluble
Log S (Ali)
3.1
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
3.38
Class (SILICOS-IT)
Highly 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)
-9.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5

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