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CAS 42891-22-5 1-THIO-BETA-D-GALACTOPYRANOSE SODIUM SALT molecular structure lightbox
CAS RN: 42891-22-5

1-THIO-BETA-D-GALACTOPYRANOSE SODIUM SALT

Product Availability

Choose a grade to view its available package options.

3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251122 100mg In stock Shanghai Inquiry
Batchno.20260320 1g In stock Shanghai Inquiry
Batchno.20250928 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS42891-22-5
  • Purity/Analytical Methods: >99.0%
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42891-22-5 / sodium 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-thiolate

Standard CAS: 42891-22-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
42891-22-5
Multi CAS
Yes
Molecular Formula
C6H11NAO5S
Molecular Weight
218.210000
Exact Mass
218.022489
InChI
InChI=1S/C6H12O5S.Na/c7-1-2-3(8)4(9)5(10)6(12)11-2;/h2-10,12H,1H2;/q;+1/p-1
InChIKey
VKPBZIVFRYLHPT-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
4
Molar refractivity
41.13
TPSA
90.15

LogP / Solubility

WLOGP
-5.66
MLOGP
-4.98
XLogP3
-5.66
Consensus LogP
-5.43
Log S (ESOL)
2.44
Class (ESOL)
Highly soluble
Log S (Ali)
2.74
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
3.5
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)
-8.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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