CAS RN: 3930-20-9
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS3930-20-9
- Purity/Analytical Methods: >99.0%
3930-20-9 / N-[4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl]methanesulfonamide
Basic Information
CAS
3930-20-9
Multi CAS
Yes
Molecular Formula
C12H20N2O3S
Molecular Weight
272.370000
Exact Mass
272.119464
InChI
InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3
InChIKey
ZBMZVLHSJCTVON-UHFFFAOYSA-N
Physical Properties
Melting Point
206.5 - 207 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
3
Molar refractivity
73.01
TPSA
78.43
LogP / Solubility
WLOGP
1.09
MLOGP
0.97
XLogP3
0.2
Consensus LogP
0.75
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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