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CAS 149653-99-6 Palonosetron molecular structure lightbox
CAS RN: 149653-99-6

Palonosetron

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  • Product code: starshine_CAS149653-99-6
  • Purity/Analytical Methods: >99.0%
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149653-99-6 / (3aR)-2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one

Standard CAS: 149653-99-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
149653-99-6
Multi CAS
No
Molecular Formula
C19H24N2O
Molecular Weight
296.400000
Exact Mass
296.188863
SMILES
C1C[C@H]2CN(C(=O)C3=CC=CC(=C23)C1)[C@H]4CN5CCC4CC5
InChI
InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17-/m0/s1
InChIKey
CPZBLNMUGSZIPR-RDJZCZTQSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
86.11
TPSA
23.55

LogP / Solubility

WLOGP
2.66
MLOGP
2.35
XLogP3
2.8
Consensus LogP
2.6
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.64

Drug-likeness / Medicinal Chemistry

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

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