CAS RN: 28808-62-0
Fraxinellone
Product Availability
Choose a grade to view its available package options.
8 package records7 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250905 | 20mg / 50mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: ICTF1187
- Purity/Analytical Methods: >96.0%(GC)
28808-62-0 / (3R,3aR)-3-(furan-3-yl)-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one
Basic Information
CAS
28808-62-0
Multi CAS
Yes
Molecular Formula
C14H16O3
Molecular Weight
232.270000
Exact Mass
232.109944
InChI
InChI=1S/C14H16O3/c1-9-4-3-6-14(2)11(9)13(15)17-12(14)10-5-7-16-8-10/h5,7-8,12H,3-4,6H2,1-2H3/t12-,14+/m0/s1
InChIKey
XYYAFLHHHZVPRN-GXTWGEPZSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
62.2
TPSA
39.44
LogP / Solubility
WLOGP
3.38
MLOGP
2.98
XLogP3
2.5
Consensus LogP
2.95
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.1
Class (SILICOS-IT)
Slightly 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)
-1.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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