CAS RN: 68399-79-1
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6 package records6 with current stock2 grade groups
- Product code: starshine_CAS68399-79-1
- Purity/Analytical Methods: >99.0%
68399-79-1 / 2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid
Basic Information
CAS
68399-79-1
Multi CAS
Yes
Molecular Formula
C7H17NO5S
Molecular Weight
227.280000
Exact Mass
227.082744
InChI
InChI=1S/C7H17NO5S/c1-7(2,5-9)8-3-6(10)4-14(11,12)13/h6,8-10H,3-5H2,1-2H3,(H,11,12,13)
InChIKey
ACERFIHBIWMFOR-UHFFFAOYSA-N
Physical Properties
Physical Description
White crystalline solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
1
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
4
Molar refractivity
51.59
TPSA
106.86
LogP / Solubility
WLOGP
-1.4
MLOGP
-1.23
XLogP3
-4.3
Consensus LogP
-2.31
Log S (ESOL)
0.03
Class (ESOL)
Highly soluble
Log S (Ali)
-0.41
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.69
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)
-5.1
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
2
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