![CAS 427875-87-4 4-Hexyl-4H-dithieno[3,2-b:2′,3′-d]pyrrole)-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/427875-87-4.gif)
CAS RN: 427875-87-4
4-Hexyl-4H-dithieno[3,2-b:2′,3′-d]pyrrole)-dione
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20251112 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS427875-87-4
- Purity/Analytical Methods: >99.0%
427875-87-4 / 7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
Basic Information
CAS
427875-87-4
Multi CAS
No
Molecular Formula
C14H17NS2
Molecular Weight
263.400000
Exact Mass
263.080242
InChI
InChI=1S/C14H17NS2/c1-2-3-4-5-8-15-11-6-9-16-13(11)14-12(15)7-10-17-14/h6-7,9-10H,2-5,8H2,1H3
InChIKey
AMUYHSCQMWBWKE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.43
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
79.34
TPSA
4.93
LogP / Solubility
WLOGP
5.5
MLOGP
4.85
XLogP3
5.1
Consensus LogP
5.15
Log S (ESOL)
-5.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.54
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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