CAS RN: 52858-57-8
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250124 | 10g | Out of stock | Inquiry |
- Product code: starshine_CAS52858-57-8
- Purity/Analytical Methods: >99.0%
52858-57-8 / oxan-2-yl prop-2-enoate
Basic Information
CAS
52858-57-8
Multi CAS
No
Molecular Formula
C8H12O3
Molecular Weight
156.180000
Exact Mass
156.078644
InChI
InChI=1S/C8H12O3/c1-2-7(9)11-8-5-3-4-6-10-8/h2,8H,1,3-6H2
InChIKey
FGWRVVZMNXRWDQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
39.88
TPSA
35.53
LogP / Solubility
WLOGP
1.24
MLOGP
1.09
XLogP3
1.6
Consensus LogP
1.31
Log S (ESOL)
-1.46
Class (ESOL)
Soluble
Log S (Ali)
-1.74
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.95
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)
-2.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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