CAS RN: 2803452-14-2
INDEX NAME NOT YET ASSIGNED
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.20251008 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2803452-14-2
- Purity/Analytical Methods: >99.0%
2803452-14-2 / 2-[4-[3-[4-[3,5-bis[4-(cyanomethyl)phenyl]phenyl]-2,1,3-benzothiadiazol-7-yl]-5-[4-(cyanomethyl)phenyl]phenyl]phenyl]acetonitrile
Basic Information
CAS
2803452-14-2
Multi CAS
No
Molecular Formula
C50H32N6S
Molecular Weight
748.900000
Exact Mass
748.240916
InChI
InChI=1S/C50H32N6S/c51-23-19-33-1-9-37(10-2-33)41-27-42(38-11-3-34(4-12-38)20-24-52)30-45(29-41)47-17-18-48(50-49(47)55-57-56-50)46-31-43(39-13-5-35(6-14-39)21-25-53)28-44(32-46)40-15-7-36(8-16-40)22-26-54/h1-18,27-32H,19-22H2
InChIKey
DBYGFDJBENUUIS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
57
Aromatic heavy atom count
45
Fraction Csp3
0.08
Rotatable bonds
10
H-bond acceptors
7
Molar refractivity
227.3
TPSA
120.94
LogP / Solubility
WLOGP
11.96
MLOGP
10.59
XLogP3
10.2
Consensus LogP
10.92
Log S (ESOL)
-11.94
Class (ESOL)
Insoluble
Log S (Ali)
-14.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.65
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.2
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5
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