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CAS 255818-98-5 1-THIO-D-GLUCOSE, SODIUM SALT HYDRATE molecular structure lightbox
CAS RN: 255818-98-5

1-THIO-D-GLUCOSE, SODIUM SALT HYDRATE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260525 50mg / 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS255818-98-5
  • Purity/Analytical Methods: >99.0%
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255818-98-5 / sodium;(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-thiolate;hydrate

Standard CAS: 255818-98-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
255818-98-5
Multi CAS
No
Molecular Formula
C6H13NaO6S
Molecular Weight
236.220000
Exact Mass
236.033054
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)[S-])O)O)O)O.O.[Na+]
InChI
InChI=1S/C6H12O5S.Na.H2O/c7-1-2-3(8)4(9)5(10)6(12)11-2;;/h2-10,12H,1H2;;1H2/q;+1;/p-1/t2-,3-,4+,5-,6+;;/m1../s1
InChIKey
FOVTYEYRNBRYMM-UZUGEDCSSA-M

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
4
Molar refractivity
44.75
TPSA
121.65

LogP / Solubility

WLOGP
-6.49
MLOGP
-5.7
XLogP3
-6.49
Consensus LogP
-6.23
Log S (ESOL)
2.85
Class (ESOL)
Highly soluble
Log S (Ali)
3.19
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
4.07
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)
-8.77

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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