CAS RN: 53947-86-7
euparone
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251027 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS53947-86-7
- Purity/Analytical Methods: >99.0%
53947-86-7 / 1-(5-acetyl-6-hydroxy-1-benzofuran-2-yl)ethanone
Basic Information
CAS
53947-86-7
Multi CAS
Yes
Molecular Formula
C12H10O4
Molecular Weight
218.200000
Exact Mass
218.057909
InChI
InChI=1S/C12H10O4/c1-6(13)9-3-8-4-11(7(2)14)16-12(8)5-10(9)15/h3-5,15H,1-2H3
InChIKey
FOXRXAILTBHLQA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
57.89
TPSA
67.51
LogP / Solubility
WLOGP
2.54
MLOGP
2.24
XLogP3
2.2
Consensus LogP
2.33
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
Class (SILICOS-IT)
Poorly 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)
-2.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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![CAS 53948-08-6 1,9-Dimethoxy-2-hydroxydibenz[cd,f]indol-4(5H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/53948-08-6.gif)
