![CAS 566939-56-8 1,3-DibroMo-5-hexyl-4H-thieno[3,4-c]pyrrole-4,6(5H)-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/566939-56-8.gif)
CAS RN: 566939-56-8
1,3-DibroMo-5-hexyl-4H-thieno[3,4-c]pyrrole-4,6(5H)-dione
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS566939-56-8
- Purity/Analytical Methods: >99.0%
566939-56-8 / 1,3-dibromo-5-hexylthieno[3,4-c]pyrrole-4,6-dione
Basic Information
CAS
566939-56-8
Multi CAS
No
Molecular Formula
C12H13BR2NO2S
Molecular Weight
395.110000
Exact Mass
394.901330
InChI
InChI=1S/C12H13Br2NO2S/c1-2-3-4-5-6-15-11(16)7-8(12(15)17)10(14)18-9(7)13/h2-6H2,1H3
InChIKey
JEPHHCAUUATEBO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
79.23
TPSA
37.38
LogP / Solubility
WLOGP
4.45
MLOGP
3.94
XLogP3
5
Consensus LogP
4.46
Log S (ESOL)
-4.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.52
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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