CAS RN: 939-05-9
3(2H)-Isoxazolone,5-phenyl-(9CI)
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS939-05-9
- Purity/Analytical Methods: >99.0%
939-05-9 / 5-phenyl-1,2-oxazol-3-one
Basic Information
CAS
939-05-9
Multi CAS
Yes
Molecular Formula
C9H7NO2
Molecular Weight
161.160000
Exact Mass
161.047678
InChI
InChI=1S/C9H7NO2/c11-9-6-8(12-10-9)7-4-2-1-3-5-7/h1-6H,(H,10,11)
InChIKey
AFVFIJAYAFTQRB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.76
TPSA
46
LogP / Solubility
WLOGP
1.63
MLOGP
1.43
XLogP3
1.4
Consensus LogP
1.49
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.06
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.18
Class (SILICOS-IT)
Moderately 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)
-2.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
