![CAS 138916-58-2 (E)-N-[2-(β-D-Glucopyranosyloxy)ethyl]-3-methylthiopropenamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/138916-58-2.gif)
CAS RN: 138916-58-2
(E)-N-[2-(β-D-Glucopyranosyloxy)ethyl]-3-methylthiopropenamide
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260617 | 5mg / 20mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS138916-58-2
- Purity/Analytical Methods: >99.0%
138916-58-2 / (E)-3-methylsulfanyl-N-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]prop-2-enamide
Basic Information
CAS
138916-58-2
Multi CAS
No
Molecular Formula
C12H21NO7S
Molecular Weight
323.360000
Exact Mass
323.103873
SMILES
CS/C=C/C(=O)NCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C12H21NO7S/c1-21-5-2-8(15)13-3-4-19-12-11(18)10(17)9(16)7(6-14)20-12/h2,5,7,9-12,14,16-18H,3-4,6H2,1H3,(H,13,15)/b5-2+/t7-,9-,10+,11-,12-/m1/s1
InChIKey
FISKBHZVUFLWDZ-IYYAVIMFSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Fraction Csp3
0.75
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
5
Molar refractivity
75.38
TPSA
128.48
LogP / Solubility
WLOGP
-2.2
MLOGP
-1.92
XLogP3
-2
Consensus LogP
-2.04
Log S (ESOL)
0.01
Class (ESOL)
Highly soluble
Log S (Ali)
-0.62
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.77
Class (SILICOS-IT)
Very 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)
-6.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
5
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