CAS RN: 65096-46-0
GLY-PRO P-NITROANILIDE P-TOLUENESULFONATE SALT
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.20251228 | 10mg / 50mg / 250mg | Confirm by inquiry | Shanghai, Shandong | Inquiry |
- Product code: starshine_CAS65096-46-0
- Purity/Analytical Methods: >99.0%
65096-46-0 / 1-(2-aminoacetyl)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;4-methylbenzenesulfonic acid
Basic Information
CAS
65096-46-0
Multi CAS
Yes
Molecular Formula
C20H24N4O7S
Molecular Weight
464.500000
Exact Mass
464.136570
InChI
InChI=1S/C13H16N4O4.C7H8O3S/c14-8-12(18)16-7-1-2-11(16)13(19)15-9-3-5-10(6-4-9)17(20)21;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,11H,1-2,7-8,14H2,(H,15,19);2-5H,1H3,(H,8,9,10)/t11-;/m0./s1
InChIKey
XHLUWCXVWCBOPP-MERQFXBCSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
3
Molar refractivity
116.51
TPSA
172.94
LogP / Solubility
WLOGP
1.72
MLOGP
1.55
XLogP3
1.72
Consensus LogP
1.66
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.71
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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