CAS RN: 76639-93-5
Sch 40458
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS76639-93-5
- Purity/Analytical Methods: >99.0%
76639-93-5 / (1R,2S)-2-amino-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol
Basic Information
CAS
76639-93-5
Multi CAS
Yes
Molecular Formula
C10FH14NO3S
Molecular Weight
247.290000
Exact Mass
247.067843
InChI
InChI=1S/C10H14FNO3S/c1-16(14,15)8-4-2-7(3-5-8)10(13)9(12)6-11/h2-5,9-10,13H,6,12H2,1H3/t9-,10-/m1/s1
InChIKey
XLSYLQDVLAXIKK-NXEZZACHSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
58.46
TPSA
80.39
LogP / Solubility
WLOGP
0.42
MLOGP
0.38
XLogP3
-0.2
Consensus LogP
0.2
Log S (ESOL)
-1.65
Class (ESOL)
Soluble
Log S (Ali)
-1.89
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.1
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
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)
-3.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
