CAS RN: 945966-46-1
Apararenone
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8 package records5 with current stock2 grade groups
- Product code: starshine_CAS945966-46-1
- Purity/Analytical Methods: >99.0%
945966-46-1 / N-[4-(4-fluorophenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-7-yl]methanesulfonamide
Basic Information
CAS
945966-46-1
Multi CAS
No
Molecular Formula
C17FH17N2O4S
Molecular Weight
364.400000
Exact Mass
364.089306
InChI
InChI=1S/C17H17FN2O4S/c1-17(2)16(21)20(13-7-4-11(18)5-8-13)14-9-6-12(10-15(14)24-17)19-25(3,22)23/h4-10,19H,1-3H3
InChIKey
AZNHWXAFPBYFGH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
93.16
TPSA
75.71
LogP / Solubility
WLOGP
3.03
MLOGP
2.69
XLogP3
2.3
Consensus LogP
2.67
Log S (ESOL)
-4.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.91
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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