CAS RN: 958295-17-5
AGN 196996
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250605 | 25mg / 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS958295-17-5
- Purity/Analytical Methods: >99.0%
958295-17-5 / 4-[[3-bromo-4-ethoxy-5-(4-methylbenzoyl)benzoyl]amino]benzoic acid
Basic Information
CAS
958295-17-5
Multi CAS
No
Molecular Formula
BC24H20O5Rn
Molecular Weight
482.300000
Exact Mass
481.052490
InChI
InChI=1S/C24H20BrNO5/c1-3-31-22-19(21(27)15-6-4-14(2)5-7-15)12-17(13-20(22)25)23(28)26-18-10-8-16(9-11-18)24(29)30/h4-13H,3H2,1-2H3,(H,26,28)(H,29,30)
InChIKey
BUGXGZOGQGUTBC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.12
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
121.28
TPSA
92.7
LogP / Solubility
WLOGP
5.34
MLOGP
4.73
XLogP3
5
Consensus LogP
5.02
Log S (ESOL)
-6.16
Class (ESOL)
Insoluble
Log S (Ali)
-7.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.07
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)
-1.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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