CAS RN: 23000-12-6
Ethanone, 1-(2,5-dimethyl-4-oxazolyl)- (9CI)
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS23000-12-6
- Purity/Analytical Methods: >99.0%
23000-12-6 / 1-(2,5-dimethyl-1,3-oxazol-4-yl)ethanone
Basic Information
CAS
23000-12-6
Multi CAS
No
Molecular Formula
C7H9NO2
Molecular Weight
139.150000
Exact Mass
139.063329
InChI
InChI=1S/C7H9NO2/c1-4(9)7-5(2)10-6(3)8-7/h1-3H3
InChIKey
XWLBBTGITHATTI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
35.98
TPSA
43.1
LogP / Solubility
WLOGP
1.49
MLOGP
1.31
XLogP3
1.2
Consensus LogP
1.33
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-1.78
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.92
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51
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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