CAS RN: 2253744-53-3
DJ-V159
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.20250508 | 5mg / 10mg / 25mg / 100mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS2253744-53-3
- Purity/Analytical Methods: >99.0%
2253744-53-3 / 1-N,3-N-bis[4-cyano-3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
Basic Information
CAS
2253744-53-3
Multi CAS
No
Molecular Formula
C24H12F6N4O2
Molecular Weight
502.400000
Exact Mass
502.086445
SMILES
C1=CC(=CC(=C1)C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)C(=O)NC3=CC(=C(C=C3)C#N)C(F)(F)F
InChI
InChI=1S/C24H12F6N4O2/c25-23(26,27)19-9-17(6-4-15(19)11-31)33-21(35)13-2-1-3-14(8-13)22(36)34-18-7-5-16(12-32)20(10-18)24(28,29)30/h1-10H,(H,33,35)(H,34,36)
InChIKey
VEVNLJLJLVESLL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
18
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
114.67
TPSA
105.78
LogP / Solubility
WLOGP
5.97
MLOGP
5.29
XLogP3
4.8
Consensus LogP
5.35
Log S (ESOL)
-6.82
Class (ESOL)
Insoluble
Log S (Ali)
-7.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.36
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.54
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
4
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