CAS RN: 2602573-59-9
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.20260530 | 100mg / 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2602573-59-9
- Purity/Analytical Methods: >99.0%
2602573-59-9 / 5-[4-[5-[4-(3,5-dicarboxyphenyl)phenyl]-3-pyridinyl]phenyl]benzene-1,3-dicarboxylic acid
Basic Information
CAS
2602573-59-9
Multi CAS
No
Molecular Formula
C33H21NO8
Molecular Weight
559.500000
Exact Mass
559.126717
SMILES
C1=CC(=CC=C1C2=CC(=CC(=C2)C(=O)O)C(=O)O)C3=CC(=CN=C3)C4=CC=C(C=C4)C5=CC(=CC(=C5)C(=O)O)C(=O)O
InChI
InChI=1S/C33H21NO8/c35-30(36)24-9-22(10-25(13-24)31(37)38)18-1-5-20(6-2-18)28-15-29(17-34-16-28)21-7-3-19(4-8-21)23-11-26(32(39)40)14-27(12-23)33(41)42/h1-17H,(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKey
XHOJWPYAVQUCBG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
30
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
4
Molar refractivity
153.82
TPSA
162.09
LogP / Solubility
WLOGP
6.54
MLOGP
5.8
XLogP3
5.5
Consensus LogP
5.95
Log S (ESOL)
-7.43
Class (ESOL)
Insoluble
Log S (Ali)
-8.87
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.69
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.49
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5
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