CAS RN: 2459652-59-4
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.20250727 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS2459652-59-4
- Purity/Analytical Methods: >99.0%
2459652-59-4 / 5-[4-[4-(3,5-diformylphenyl)phenyl]phenyl]benzene-1,3-dicarbaldehyde
Basic Information
CAS
2459652-59-4
Multi CAS
No
Molecular Formula
C28H18O4
Molecular Weight
418.400000
Exact Mass
418.120509
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)C3=CC(=CC(=C3)C=O)C=O)C4=CC(=CC(=C4)C=O)C=O
InChI
InChI=1S/C28H18O4/c29-15-19-9-20(16-30)12-27(11-19)25-5-1-23(2-6-25)24-3-7-26(8-4-24)28-13-21(17-31)10-22(14-28)18-32/h1-18H
InChIKey
BNRBEJSTASKSHF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
24
Rotatable bonds
7
H-bond acceptors
4
Molar refractivity
124.3
TPSA
68.28
LogP / Solubility
WLOGP
5.94
MLOGP
5.25
XLogP3
4.6
Consensus LogP
5.26
Log S (ESOL)
-6.27
Class (ESOL)
Insoluble
Log S (Ali)
-7.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.15
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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