CAS RN: 81239-45-4
NDSB-256
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS81239-45-4
- Purity/Analytical Methods: >99.0%
81239-45-4 / 3-[benzyl(dimethyl)azaniumyl]propane-1-sulfonate
Basic Information
CAS
81239-45-4
Multi CAS
Yes
Molecular Formula
C12H19NO3S
Molecular Weight
257.350000
Exact Mass
257.108565
InChI
InChI=1S/C12H19NO3S/c1-13(2,9-6-10-17(14,15)16)11-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3
InChIKey
MEJASPJNLSQOAG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
66.3
TPSA
57.2
LogP / Solubility
WLOGP
1.2
MLOGP
1.06
XLogP3
0.9
Consensus LogP
1.05
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.05
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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