CAS RN: 93634-54-9
(Z)-2-Methyl-4-(4-Methylbenzylidene)Oxazol-5(4H)-One
Product Availability
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS93634-54-9
- Purity/Analytical Methods: >99.0%
93634-54-9 / 2-methyl-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
Basic Information
CAS
93634-54-9
Multi CAS
Yes
Molecular Formula
C12H11NO2
Molecular Weight
201.220000
Exact Mass
201.078979
InChI
InChI=1S/C12H11NO2/c1-8-3-5-10(6-4-8)7-11-12(14)15-9(2)13-11/h3-7H,1-2H3/b11-7-
InChIKey
DRSAXSPSSHVKSE-XFFZJAGNSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
58.36
TPSA
38.66
LogP / Solubility
WLOGP
2.31
MLOGP
2.03
XLogP3
2.3
Consensus LogP
2.21
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.01
Class (SILICOS-IT)
Poorly 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)
-2.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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