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CAS 135729-75-8 PALONOSETRON HCL molecular structure lightbox
CAS RN: 135729-75-8

PALONOSETRON HCL

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3 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260616 1g Out of stock Inquiry
Batchno.20251012 250mg Out of stock Inquiry
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Batchno.20260611 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS135729-75-8
  • Purity/Analytical Methods: >99.0%
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135729-75-8 / (3aR)-2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;hydrochloride

Standard CAS: 135729-75-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
135729-75-8
Multi CAS
No
Molecular Formula
C19H25ClN2O
Molecular Weight
332.900000
Exact Mass
332.165541
SMILES
C1C[C@H]2CN(C(=O)C3=CC=CC(=C23)C1)[C@H]4CN5CCC4CC5.Cl
InChI
InChI=1S/C19H24N2O.ClH/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;1H/t15-,17-;/m0./s1
InChIKey
OLDRWYVIKMSFFB-NBLXOJGSSA-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
H-bond donors
1
Molar refractivity
93.36
TPSA
23.55

LogP / Solubility

WLOGP
3.08
MLOGP
2.72
XLogP3
3.08
Consensus LogP
2.96
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.5
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)
-2.56

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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