CAS RN: 2329408-06-0
4,4′,4”-(1H-imidazole-2,4,5-triyl)tribenzoic acid
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.20260214 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS2329408-06-0
- Purity/Analytical Methods: >99.0%
2329408-06-0 / 4-[2,4-bis(4-carboxyphenyl)-1H-imidazol-5-yl]benzoic acid
Basic Information
CAS
2329408-06-0
Multi CAS
No
Molecular Formula
C24H16N2O6
Molecular Weight
428.400000
Exact Mass
428.100836
SMILES
C1=CC(=CC=C1C2=C(N=C(N2)C3=CC=C(C=C3)C(=O)O)C4=CC=C(C=C4)C(=O)O)C(=O)O
InChI
InChI=1S/C24H16N2O6/c27-22(28)16-7-1-13(2-8-16)19-20(14-3-9-17(10-4-14)23(29)30)26-21(25-19)15-5-11-18(12-6-15)24(31)32/h1-12H,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKey
BNXLCYIDQOYKLW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
23
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
4
Molar refractivity
115.77
TPSA
140.58
LogP / Solubility
WLOGP
4.51
MLOGP
3.99
XLogP3
3.6
Consensus LogP
4.03
Log S (ESOL)
-5.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.9
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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