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CAS 573691-09-5 Aripiprazole N1-Oxide molecular structure lightbox
CAS RN: 573691-09-5

Aripiprazole N1-Oxide

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250125 5mg / 25mg / 50mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS573691-09-5
  • Purity/Analytical Methods: >99.0%
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573691-09-5 / 7-[4-[4-(2,3-dichlorophenyl)-1-oxidopiperazin-1-ium-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

Standard CAS: 573691-09-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
573691-09-5
Multi CAS
No
Molecular Formula
C23H27CL2N3O3
Molecular Weight
464.400000
Exact Mass
463.142947
InChI
InChI=1S/C23H27Cl2N3O3/c24-19-4-3-5-21(23(19)25)27-10-13-28(30,14-11-27)12-1-2-15-31-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
InChIKey
ZNYNDJDSFMRJPS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
1
Molar refractivity
125.03
TPSA
64.63

LogP / Solubility

WLOGP
4.87
MLOGP
4.32
XLogP3
4.1
Consensus LogP
4.43
Log S (ESOL)
-5.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.56
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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