CAS RN: 4727-41-7
Sulfobetaine
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS4727-41-7
- Purity/Analytical Methods: >99.0%
4727-41-7 / 2-dimethylsulfonioacetate
Basic Information
CAS
4727-41-7
Multi CAS
Yes
Molecular Formula
C4H8O2S
Molecular Weight
120.170000
Exact Mass
120.024501
InChI
InChI=1S/C4H8O2S/c1-7(2)3-4(5)6/h3H2,1-2H3
InChIKey
PSBDWGZCVUAZQS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
29.09
TPSA
40.13
LogP / Solubility
WLOGP
-1.39
MLOGP
-1.23
XLogP3
1.1
Consensus LogP
-0.51
Log S (ESOL)
0.42
Class (ESOL)
Highly soluble
Log S (Ali)
0.46
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.47
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)
-4.44
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
1.5
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