CAS RN: 87549-36-8
MR 897
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250508 | 1mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS87549-36-8
- Purity/Analytical Methods: >99.0%
87549-36-8 / N-[4-[(2-methyl-4-oxo-1,3-benzodioxin-2-yl)oxy]phenyl]acetamide
Basic Information
CAS
87549-36-8
Multi CAS
No
Molecular Formula
C17H15NO5
Molecular Weight
313.300000
Exact Mass
313.095023
InChI
InChI=1S/C17H15NO5/c1-11(19)18-12-7-9-13(10-8-12)21-17(2)22-15-6-4-3-5-14(15)16(20)23-17/h3-10H,1-2H3,(H,18,19)
InChIKey
ZAPRLADYRFPQSH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
82.26
TPSA
73.86
LogP / Solubility
WLOGP
2.95
MLOGP
2.61
XLogP3
2.8
Consensus LogP
2.79
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.5
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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