CAS RN: 94159-69-0
MDAPS
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.20260125 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS94159-69-0
- Purity/Analytical Methods: >99.0%
94159-69-0 / 3-[bis(2-hydroxyethyl)-methylazaniumyl]propane-1-sulfonate
Basic Information
CAS
94159-69-0
Multi CAS
Yes
Molecular Formula
C8H19NO5S
Molecular Weight
241.310000
Exact Mass
241.098394
InChI
InChI=1S/C8H19NO5S.H2O/c1-9(4-6-10,5-7-11)3-2-8-15(12,13)14;/h10-11H,2-8H2,1H3;1H2
InChIKey
YXCGZZODWKDHOI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
1
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
2
Molar refractivity
54.14
TPSA
97.66
LogP / Solubility
WLOGP
-1.65
MLOGP
-1.44
XLogP3
-1.9
Consensus LogP
-1.66
Log S (ESOL)
0.23
Class (ESOL)
Highly soluble
Log S (Ali)
-0.35
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.82
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)
-5.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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