CAS RN: 851881-60-2
ADX-47273
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7 package records5 with current stock3 grade groups
- Product code: starshine_CAS851881-60-2
- Purity/Analytical Methods: >99.0%
851881-60-2 / (4-fluorophenyl)-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
Basic Information
CAS
851881-60-2
Multi CAS
Yes
Molecular Formula
C20F2H17N3O2
Molecular Weight
369.400000
Exact Mass
369.128883
InChI
InChI=1S/C20H17F2N3O2/c21-16-7-3-13(4-8-16)18-23-19(27-24-18)15-2-1-11-25(12-15)20(26)14-5-9-17(22)10-6-14/h3-10,15H,1-2,11-12H2/t15-/m0/s1
InChIKey
VXQCCZHCFBHTTD-HNNXBMFYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
17
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
93.97
TPSA
59.23
LogP / Solubility
WLOGP
4.03
MLOGP
3.57
XLogP3
3.7
Consensus LogP
3.77
Log S (ESOL)
-4.94
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.77
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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