CAS RN: 1972620-15-7
5,5′,5”-(Pyridine-2,4,6-triyl)triisophthalic 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.20260630 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LINP914184
1972620-15-7 / 5-[2,6-bis(3,5-dicarboxyphenyl)-4-pyridinyl]benzene-1,3-dicarboxylic acid
Basic Information
CAS
1972620-15-7
Multi CAS
No
Molecular Formula
C29H17NO12
Molecular Weight
571.400000
Exact Mass
571.075075
SMILES
C1=C(C=C(C=C1C(=O)O)C(=O)O)C2=CC(=NC(=C2)C3=CC(=CC(=C3)C(=O)O)C(=O)O)C4=CC(=CC(=C4)C(=O)O)C(=O)O
InChI
InChI=1S/C29H17NO12/c31-24(32)16-1-12(2-17(7-16)25(33)34)13-10-22(14-3-18(26(35)36)8-19(4-14)27(37)38)30-23(11-13)15-5-20(28(39)40)9-21(6-15)29(41)42/h1-11H,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKey
KTNOLUDACNBPFQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
24
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
6
Molar refractivity
142.3
TPSA
236.69
LogP / Solubility
WLOGP
4.27
MLOGP
3.8
XLogP3
3
Consensus LogP
3.69
Log S (ESOL)
-5.9
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8
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)
-3.17
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
4.5
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