CAS RN: 71791-90-7
XE 820
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250517 | 25mg / 50mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS71791-90-7
- Purity/Analytical Methods: >99.0%
71791-90-7 / bis[2-[benzyl(methyl)amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Basic Information
CAS
71791-90-7
Multi CAS
Yes
Molecular Formula
C35H40N4O6
Molecular Weight
612.700000
Exact Mass
612.294785
InChI
InChI=1S/C35H40N4O6/c1-25-31(34(40)44-20-18-37(3)23-27-12-7-5-8-13-27)33(29-16-11-17-30(22-29)39(42)43)32(26(2)36-25)35(41)45-21-19-38(4)24-28-14-9-6-10-15-28/h5-17,22,33,36H,18-21,23-24H2,1-4H3
InChIKey
IBSBJKKZJRFYFN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
45
Aromatic heavy atom count
18
Fraction Csp3
0.31
Rotatable bonds
14
H-bond acceptors
9
H-bond donors
1
Molar refractivity
171.84
TPSA
114.25
LogP / Solubility
WLOGP
5.18
MLOGP
4.61
XLogP3
5.4
Consensus LogP
5.06
Log S (ESOL)
-6.27
Class (ESOL)
Insoluble
Log S (Ali)
-8.32
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.62
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-2.78
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
