CAS RN: 2803456-96-2
INDEX NAME NOT YET ASSIGNED
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250925 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS2803456-96-2
- Purity/Analytical Methods: >99.0%
2803456-96-2 / 4-[4-[4-[4-[4-(4-carboxyphenyl)phenyl]-N-[4-[4-(4-carboxyphenyl)phenyl]phenyl]anilino]phenyl]phenyl]benzoic acid
Basic Information
CAS
2803456-96-2
Multi CAS
No
Molecular Formula
C57H39NO6
Molecular Weight
833.900000
Exact Mass
833.277738
InChI
InChI=1S/C57H39NO6/c59-55(60)49-19-13-43(14-20-49)37-1-7-40(8-2-37)46-25-31-52(32-26-46)58(53-33-27-47(28-34-53)41-9-3-38(4-10-41)44-15-21-50(22-16-44)56(61)62)54-35-29-48(30-36-54)42-11-5-39(6-12-42)45-17-23-51(24-18-45)57(63)64/h1-36H,(H,59,60)(H,61,62)(H,63,64)
InChIKey
HNYMUZVMKUZVCF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
64
Aromatic heavy atom count
54
Rotatable bonds
12
H-bond acceptors
4
H-bond donors
3
Molar refractivity
254.62
TPSA
115.14
LogP / Solubility
WLOGP
14.25
MLOGP
12.62
XLogP3
13.5
Consensus LogP
13.46
Log S (ESOL)
-13.82
Class (ESOL)
Insoluble
Log S (Ali)
-16.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.35
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
2.31
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7
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