CAS RN: 714240-31-0
3-(5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl)-6-methoxyquinolin-2(1H)-one
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- Product code: starshine_CAS714240-31-0
- Purity/Analytical Methods: >99.0%
714240-31-0 / 3-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-methoxy-1H-quinolin-2-one
Basic Information
CAS
714240-31-0
Multi CAS
Yes
Molecular Formula
C18FH12N3O3
Molecular Weight
337.300000
Exact Mass
337.086269
InChI
InChI=1S/C18H12FN3O3/c1-24-13-6-7-15-11(8-13)9-14(17(23)20-15)16-21-18(25-22-16)10-2-4-12(19)5-3-10/h2-9H,1H3,(H,20,23)
InChIKey
FJQADEHMIMENRE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
21
Fraction Csp3
0.06
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
89.81
TPSA
81.01
LogP / Solubility
WLOGP
3.39
MLOGP
3
XLogP3
3
Consensus LogP
3.13
Log S (ESOL)
-4.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.03
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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