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CAS 813425-83-1 Palonosetron N-Oxide molecular structure lightbox
CAS RN: 813425-83-1

Palonosetron N-Oxide

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250702 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS813425-83-1
  • Purity/Analytical Methods: >99.0%
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813425-83-1 / (3aS)-2-[(3R)-1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one

Standard CAS: 813425-83-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
813425-83-1
Multi CAS
Yes
Molecular Formula
C19H24N2O2
Molecular Weight
312.400000
Exact Mass
312.183778
InChI
InChI=1S/C19H24N2O2/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-20(19)17-12-21(23)9-7-13(17)8-10-21/h2,4,6,13,15,17H,1,3,5,7-12H2/t13?,15-,17-,21?/m1/s1
InChIKey
IQQIWUDYGYXXEA-BGAFOXLKSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
87.9
TPSA
43.37

LogP / Solubility

WLOGP
2.67
MLOGP
2.36
XLogP3
2.2
Consensus LogP
2.41
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.03
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
7

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