CAS RN: 1424858-02-5
Aripiprazole Related CoMpound B
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.20260611 | 25mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1424858-02-5
- Purity/Analytical Methods: >99.0%
1424858-02-5 / 7-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butoxy]butoxy]-3,4-dihydro-1H-quinolin-2-one
Basic Information
CAS
1424858-02-5
Multi CAS
No
Molecular Formula
C26H32N2O5
Molecular Weight
452.500000
Exact Mass
452.231122
SMILES
C1CC(=O)NC2=C1C=CC(=C2)OCCCCOCCCCOC3=CC4=C(CCC(=O)N4)C=C3
InChI
InChI=1S/C26H32N2O5/c29-25-11-7-19-5-9-21(17-23(19)27-25)32-15-3-1-13-31-14-2-4-16-33-22-10-6-20-8-12-26(30)28-24(20)18-22/h5-6,9-10,17-18H,1-4,7-8,11-16H2,(H,27,29)(H,28,30)
InChIKey
RSPKMXWZSADJGJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.46
Rotatable bonds
12
H-bond acceptors
5
H-bond donors
2
Molar refractivity
127.06
TPSA
85.89
LogP / Solubility
WLOGP
4.49
MLOGP
3.98
XLogP3
3.1
Consensus LogP
3.86
Log S (ESOL)
-4.95
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.51
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.77
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)
-2.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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