CAS RN: 898760-23-1
2-(4-BUTOXYBENZOYL)OXAZOLE
Product Availability
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS898760-23-1
- Purity/Analytical Methods: >99.0%
898760-23-1 / (4-butoxyphenyl)-(1,3-oxazol-2-yl)methanone
Basic Information
CAS
898760-23-1
Multi CAS
No
Molecular Formula
C14H15NO3
Molecular Weight
245.270000
Exact Mass
245.105193
InChI
InChI=1S/C14H15NO3/c1-2-3-9-17-12-6-4-11(5-7-12)13(16)14-15-8-10-18-14/h4-8,10H,2-3,9H2,1H3
InChIKey
DCBDQIREDMOEDJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
66.78
TPSA
52.33
LogP / Solubility
WLOGP
3.08
MLOGP
2.72
XLogP3
3.2
Consensus LogP
3
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.53
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.03
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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