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CAS 13639-50-4 1-thio-beta-D-glucose pentaacetate molecular structure lightbox
CAS RN: 13639-50-4

1-thio-beta-D-glucose pentaacetate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250215 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS13639-50-4
  • Purity/Analytical Methods: >99.0%
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13639-50-4 / [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-acetylsulfanyloxan-2-yl]methyl acetate

Standard CAS: 13639-50-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13639-50-4
Multi CAS
No
Molecular Formula
C16H22O10S
Molecular Weight
406.400000
Exact Mass
406.093368
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)SC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C16H22O10S/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(26-12)27-11(5)21/h12-16H,6H2,1-5H3/t12-,13-,14+,15-,16+/m1/s1
InChIKey
CFAJEDWNNGFOQV-LJIZCISZSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.69
Rotatable bonds
6
H-bond acceptors
11
Molar refractivity
90.23
TPSA
131.5

LogP / Solubility

WLOGP
0.35
MLOGP
0.33
XLogP3
1.2
Consensus LogP
0.63
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
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)
-4.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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