CAS RN: 40631-95-6
3-O-Methylsulfonyl-d-glucopyranose
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250129 | 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: LINO888640
40631-95-6 / [(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] methanesulfonate
Basic Information
CAS
40631-95-6
Multi CAS
Yes
Molecular Formula
C7H14O8S
Molecular Weight
258.250000
Exact Mass
258.040939
InChI
InChI=1S/C7H14O8S/c1-16(12,13)15-6-4(9)3(2-8)14-7(11)5(6)10/h3-11H,2H2,1H3/t3-,4-,5-,6+,7?/m1/s1
InChIKey
SRRSBHCHONHCPP-QTSLKERKSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
8
H-bond donors
4
Molar refractivity
49.7
TPSA
133.52
LogP / Solubility
WLOGP
-3.24
MLOGP
-2.84
XLogP3
-2.5
Consensus LogP
-2.86
Log S (ESOL)
0.8
Class (ESOL)
Highly soluble
Log S (Ali)
0.66
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.99
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)
-6.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4
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