![CAS 287924-56-5 5-BROMO-7-(5-BROMO-2,3-DIHYDROTHIENO[3,4-B][1,4]DIOXIN-7-YL)-2,3-DIHYDROTHIENO[3,4-B][1,4]DIOXINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/287924-56-5.png)
CAS RN: 287924-56-5
5-BROMO-7-(5-BROMO-2,3-DIHYDROTHIENO[3,4-B][1,4]DIOXIN-7-YL)-2,3-DIHYDROTHIENO[3,4-B][1,4]DIOXINE
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock2 grade groups
- Product code: starshine_CAS287924-56-5
- Purity/Analytical Methods: >99.0%
287924-56-5 / 5-bromo-7-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
Basic Information
CAS
287924-56-5
Multi CAS
No
Molecular Formula
C12H8BR2O4S2
Molecular Weight
440.100000
Exact Mass
439.821030
InChI
InChI=1S/C12H8Br2O4S2/c13-11-7-5(15-1-3-17-7)9(19-11)10-6-8(12(14)20-10)18-4-2-16-6/h1-4H2
InChIKey
WHJBQEONBIZKMX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
10
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
6
Molar refractivity
85.01
TPSA
36.92
LogP / Solubility
WLOGP
4.54
MLOGP
4.03
XLogP3
4.5
Consensus LogP
4.36
Log S (ESOL)
-5.74
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.41
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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