CAS RN: 1593024-78-2
WSP-5
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260602 | 5mg / 25mg / 100mg | Confirm by inquiry | Shanghai, Shandong, Chongqing | Inquiry |
- Product code: starshine_CAS1593024-78-2
- Purity/Analytical Methods: >99.0%
1593024-78-2 / [3-oxo-6'-[2-(pyridin-2-yldisulfanyl)benzoyl]oxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2-(pyridin-2-yldisulfanyl)benzoate
Basic Information
CAS
1593024-78-2
Multi CAS
No
Molecular Formula
C44H26N2O7S4
Molecular Weight
823.000000
Exact Mass
822.062286
SMILES
C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)OC(=O)C5=CC=CC=C5SSC6=CC=CC=N6)OC7=C3C=CC(=C7)OC(=O)C8=CC=CC=C8SSC9=CC=CC=N9
InChI
InChI=1S/C44H26N2O7S4/c47-41(30-12-2-5-15-37(30)54-56-39-17-7-9-23-45-39)50-27-19-21-33-35(25-27)52-36-26-28(20-22-34(36)44(33)32-14-4-1-11-29(32)43(49)53-44)51-42(48)31-13-3-6-16-38(31)55-57-40-18-8-10-24-46-40/h1-26H
InChIKey
DSMMZTASSIAQPQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
57
Aromatic heavy atom count
42
Fraction Csp3
0.02
Rotatable bonds
10
H-bond acceptors
13
Molar refractivity
219.4
TPSA
113.91
LogP / Solubility
WLOGP
11.08
MLOGP
9.83
XLogP3
9.7
Consensus LogP
10.2
Log S (ESOL)
-11.81
Class (ESOL)
Insoluble
Log S (Ali)
-14.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.41
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.13
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8
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