CAS RN: 2094559-58-5
Brexpiprazole Impurity 2
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251213 | 5mg / 25mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2094559-58-5
- Purity/Analytical Methods: >99.0%
2094559-58-5 / 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]quinolin-2-one
Basic Information
CAS
2094559-58-5
Multi CAS
No
Molecular Formula
C38H40N4O4S
Molecular Weight
648.800000
Exact Mass
648.277027
SMILES
C1CN(CCN1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3CCCCOC4=CC5=C(C=C4)C=CC(=O)N5)C6=C7C=CSC7=CC=C6
InChI
InChI=1S/C38H40N4O4S/c43-37-14-10-28-8-12-30(26-33(28)39-37)45-24-4-2-18-42-35-27-31(13-9-29(35)11-15-38(42)44)46-23-3-1-17-40-19-21-41(22-20-40)34-6-5-7-36-32(34)16-25-47-36/h5-16,25-27H,1-4,17-24H2,(H,39,43)
InChIKey
ASMZGKYPXIZKIZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
47
Aromatic heavy atom count
29
Fraction Csp3
0.32
Rotatable bonds
13
H-bond acceptors
8
H-bond donors
1
Molar refractivity
192.71
TPSA
79.8
LogP / Solubility
WLOGP
6.9
MLOGP
6.12
XLogP3
6.6
Consensus LogP
6.54
Log S (ESOL)
-7.81
Class (ESOL)
Insoluble
Log S (Ali)
-9.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.16
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.78
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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