CAS RN: 525574-81-6
5-Chloro-3-(2-fluorophenyl)-1,2,4-oxadiazole
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS525574-81-6
- Purity/Analytical Methods: >99.0%
525574-81-6 / 5-chloro-3-(2-fluorophenyl)-1,2,4-oxadiazole
Basic Information
CAS
525574-81-6
Multi CAS
No
Molecular Formula
C8H4CLFN2O
Molecular Weight
198.580000
Exact Mass
197.999619
InChI
InChI=1S/C8H4ClFN2O/c9-8-11-7(12-13-8)5-3-1-2-4-6(5)10/h1-4H
InChIKey
SGIXUDYJVLXHJP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
44.7
TPSA
38.92
LogP / Solubility
WLOGP
2.53
MLOGP
2.23
XLogP3
2.9
Consensus LogP
2.55
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.17
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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