![CAS 227088-94-0 3-[1-[[(3μ-nitro[1,1μ-biphenyl]-4-yl)oxy]methyl]-3-(4-pyridinyl)propyl]-2,4-thiazolidinedione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/227088-94-0.gif)
CAS RN: 227088-94-0
3-[1-[[(3μ-nitro[1,1μ-biphenyl]-4-yl)oxy]methyl]-3-(4-pyridinyl)propyl]-2,4-thiazolidinedione
Product Availability
Choose a grade to view its available package options.
7 package records7 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260219 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | 5-7 business days | Inquiry |
- Product code: starshine_CAS227088-94-0
- Purity/Analytical Methods: >99.0%
227088-94-0 / 3-[1-[4-(3-nitrophenyl)phenoxy]-4-pyridin-4-ylbutan-2-yl]-1,3-thiazolidine-2,4-dione
Basic Information
CAS
227088-94-0
Multi CAS
No
Molecular Formula
C24H21N3O5S
Molecular Weight
463.500000
Exact Mass
463.120192
SMILES
C1C(=O)N(C(=O)S1)C(CCC2=CC=NC=C2)COC3=CC=C(C=C3)C4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C24H21N3O5S/c28-23-16-33-24(29)26(23)21(7-4-17-10-12-25-13-11-17)15-32-22-8-5-18(6-9-22)19-2-1-3-20(14-19)27(30)31/h1-3,5-6,8-14,21H,4,7,15-16H2
InChIKey
VQEHBLGYANQWEA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.21
Rotatable bonds
9
H-bond acceptors
7
Molar refractivity
125.07
TPSA
102.64
LogP / Solubility
WLOGP
4.73
MLOGP
4.2
XLogP3
4.7
Consensus LogP
4.54
Log S (ESOL)
-5.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.78
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.68
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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