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CAS 217797-14-3 paroxetine Mesylate molecular structure lightbox
CAS RN: 217797-14-3

paroxetine Mesylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250217 5mg / 25mg / 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS217797-14-3
  • Purity/Analytical Methods: >99.0%
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217797-14-3 / (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;methanesulfonic acid

Standard CAS: 217797-14-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
217797-14-3
Multi CAS
No
Molecular Formula
C20H24FNO6S
Molecular Weight
425.500000
Exact Mass
425.130837
SMILES
CS(=O)(=O)O.C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C19H20FNO3.CH4O3S/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18;1-5(2,3)4/h1-6,9,14,17,21H,7-8,10-12H2;1H3,(H,2,3,4)/t14-,17-;/m0./s1
InChIKey
SHIJTGJXUHTGGZ-RVXRQPKJSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
105.65
TPSA
94.09

LogP / Solubility

WLOGP
2.83
MLOGP
2.52
XLogP3
2.83
Consensus LogP
2.73
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.25
Class (SILICOS-IT)
Slightly soluble

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)
-3.31

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
4

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