CAS RN: 53846-85-8
2-Bromodibenzothiophene 5,5-Dioxide
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock2 grade groups
- Product code: ICTB5267
- Purity/Analytical Methods: >95.0%(GC)
53846-85-8 / 2-bromodibenzothiophene 5,5-dioxide
Basic Information
CAS
53846-85-8
Multi CAS
Yes
Molecular Formula
C12H7BRO2S
Molecular Weight
295.150000
Exact Mass
293.935010
InChI
InChI=1S/C12H7BrO2S/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)16(12,14)15/h1-7H
InChIKey
WRKJLRFOQLWYOW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
H-bond acceptors
2
Molar refractivity
65.03
TPSA
34.14
LogP / Solubility
WLOGP
3.26
MLOGP
2.88
XLogP3
3.1
Consensus LogP
3.08
Log S (ESOL)
-4.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.29
Class (SILICOS-IT)
Slightly 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)
-2.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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