CAS RN: 261956-22-3
Ro28-2653
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.20250401 | 10mg / 25mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS261956-22-3
- Purity/Analytical Methods: >99.0%
261956-22-3 / 5-[4-(4-nitrophenyl)piperazin-1-yl]-5-(4-phenylphenyl)-1,3-diazinane-2,4,6-trione
Basic Information
CAS
261956-22-3
Multi CAS
No
Molecular Formula
C26H23N5O5
Molecular Weight
485.500000
Exact Mass
485.169919
SMILES
C1CN(CCN1C2=CC=C(C=C2)[N+](=O)[O-])C3(C(=O)NC(=O)NC3=O)C4=CC=C(C=C4)C5=CC=CC=C5
InChI
InChI=1S/C26H23N5O5/c32-23-26(24(33)28-25(34)27-23,20-8-6-19(7-9-20)18-4-2-1-3-5-18)30-16-14-29(15-17-30)21-10-12-22(13-11-21)31(35)36/h1-13H,14-17H2,(H2,27,28,32,33,34)
InChIKey
NJKTYSXXGARILV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
18
Fraction Csp3
0.19
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
2
Molar refractivity
132.12
TPSA
124.89
LogP / Solubility
WLOGP
2.65
MLOGP
2.36
XLogP3
3.5
Consensus LogP
2.84
Log S (ESOL)
-4.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.61
Class (SILICOS-IT)
Slightly soluble
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)
-3.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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![CAS 261965-35-9 4-[(2-FLUOROBENZYL)OXY]-N’-HYDROXYBENZENECARBOXIMIDAMIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/261965-35-9.gif)
