CAS RN: 65813-55-0
1-Oxo Ibuprofen
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250824 | 1mg / 5mg / 25mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS65813-55-0
- Purity/Analytical Methods: >99.0%
65813-55-0 / 2-[4-(2-methylpropanoyl)phenyl]propanoic acid
Basic Information
CAS
65813-55-0
Multi CAS
Yes
Molecular Formula
C13H16O3
Molecular Weight
220.260000
Exact Mass
220.109944
InChI
InChI=1S/C13H16O3/c1-8(2)12(14)11-6-4-10(5-7-11)9(3)13(15)16/h4-9H,1-3H3,(H,15,16)
InChIKey
RCINGEKPKJQCMO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
61.66
TPSA
54.37
LogP / Solubility
WLOGP
2.71
MLOGP
2.39
XLogP3
2.7
Consensus LogP
2.6
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
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)
-2.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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