CAS RN: 56795-51-8
Scopoletin acetate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251010 | 10mg | Out of stock | Inquiry |
- Product code: starshine_CAS56795-51-8
- Purity/Analytical Methods: >99.0%
56795-51-8 / (6-methoxy-2-oxochromen-7-yl) acetate
Basic Information
CAS
56795-51-8
Multi CAS
Yes
Molecular Formula
C12H10O5
Molecular Weight
234.200000
Exact Mass
234.052823
InChI
InChI=1S/C12H10O5/c1-7(13)16-11-6-9-8(5-10(11)15-2)3-4-12(14)17-9/h3-6H,1-2H3
InChIKey
HYCLWDHZALFLJV-UHFFFAOYSA-N
Physical Properties
Melting Point
177 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
60.35
TPSA
65.74
LogP / Solubility
WLOGP
1.73
MLOGP
1.52
XLogP3
1.6
Consensus LogP
1.62
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.92
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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