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CAS 1346603-98-2 Aripiprazole-d8 N,N-Dioxide molecular structure lightbox
CAS RN: 1346603-98-2

Aripiprazole-d8 N,N-Dioxide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250416 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1346603-98-2
  • Purity/Analytical Methods: >99.0%
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1346603-98-2 / 7-[4-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3-dichlorophenyl)-1,4-dioxidopiperazine-1,4-diium-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

Standard CAS: 1346603-98-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1346603-98-2
Multi CAS
No
Molecular Formula
C23H27Cl2N3O4
Molecular Weight
488.400000
Exact Mass
487.188076
SMILES
[2H]C1(C([N+](C(C([N+]1(CCCCOC2=CC3=C(CCC(=O)N3)C=C2)[O-])([2H])[2H])([2H])[2H])(C4=C(C(=CC=C4)Cl)Cl)[O-])([2H])[2H])[2H]
InChI
InChI=1S/C23H27Cl2N3O4/c24-19-4-3-5-21(23(19)25)28(31)13-11-27(30,12-14-28)10-1-2-15-32-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)/i11D2,12D2,13D2,14D2
InChIKey
QMMBGUILKWQHOA-FUEQIQQISA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
1
Molar refractivity
127.71
TPSA
84.45

LogP / Solubility

WLOGP
4.87
MLOGP
4.32
XLogP3
3.3
Consensus LogP
4.16
Log S (ESOL)
-5.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.67
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)
-2.19

Drug-likeness / Medicinal Chemistry

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

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