CAS RN: 1306201-16-0
2,2′,2”,2”’-((ethene-1,1,2,2-tetrayltetrakis(benzene-4,1-diyl))tetrakis(oxy))tetraacetic 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.20250405 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1306201-16-0
- Purity/Analytical Methods: >99.0%
1306201-16-0 / 2-[4-[1,2,2-tris[4-(carboxymethoxy)phenyl]ethenyl]phenoxy]acetic acid
Basic Information
CAS
1306201-16-0
Multi CAS
No
Molecular Formula
C34H28O12
Molecular Weight
628.600000
Exact Mass
628.158076
SMILES
C1=CC(=CC=C1C(=C(C2=CC=C(C=C2)OCC(=O)O)C3=CC=C(C=C3)OCC(=O)O)C4=CC=C(C=C4)OCC(=O)O)OCC(=O)O
InChI
InChI=1S/C34H28O12/c35-29(36)17-43-25-9-1-21(2-10-25)33(22-3-11-26(12-4-22)44-18-30(37)38)34(23-5-13-27(14-6-23)45-19-31(39)40)24-7-15-28(16-8-24)46-20-32(41)42/h1-16H,17-20H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKey
PZISKVVTXSIUMQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
46
Aromatic heavy atom count
24
Fraction Csp3
0.12
Rotatable bonds
16
H-bond acceptors
8
H-bond donors
4
Molar refractivity
163.31
TPSA
186.12
LogP / Solubility
WLOGP
4.55
MLOGP
4.05
XLogP3
6.2
Consensus LogP
4.93
Log S (ESOL)
-5.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.44
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)
-3.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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