CAS RN: 53440-57-6
3-phenyl-1,2-benzisothiazole 1,1-dioxide
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.20251005 | 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS53440-57-6
- Purity/Analytical Methods: >99.0%
53440-57-6 / 3-phenyl-1,2-benzothiazole 1,1-dioxide
Basic Information
CAS
53440-57-6
Multi CAS
No
Molecular Formula
C13H9NO2S
Molecular Weight
243.280000
Exact Mass
243.035400
InChI
InChI=1S/C13H9NO2S/c15-17(16)12-9-5-4-8-11(12)13(14-17)10-6-2-1-3-7-10/h1-9H
InChIKey
YPLQGVAADBDXSF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
65.71
TPSA
46.5
LogP / Solubility
WLOGP
2.23
MLOGP
1.96
XLogP3
2.6
Consensus LogP
2.26
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.21
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)
-2.62
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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