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CAS 253768-88-6 Paroxetine Related Impurity 9 molecular structure lightbox
CAS RN: 253768-88-6

Paroxetine Related Impurity 9

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260313 25mg / 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS253768-88-6
  • Purity/Analytical Methods: >99.0%
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253768-88-6 / phenyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate

Standard CAS: 253768-88-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
253768-88-6
Multi CAS
No
Molecular Formula
C26H24FNO5
Molecular Weight
449.500000
Exact Mass
449.163851
SMILES
C1CN(C[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4)C(=O)OC5=CC=CC=C5
InChI
InChI=1S/C26H24FNO5/c27-20-8-6-18(7-9-20)23-12-13-28(26(29)33-21-4-2-1-3-5-21)15-19(23)16-30-22-10-11-24-25(14-22)32-17-31-24/h1-11,14,19,23H,12-13,15-17H2/t19-,23-/m0/s1
InChIKey
XHNUMAXRQGMHKZ-CVDCTZTESA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.27
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
119.35
TPSA
57.23

LogP / Solubility

WLOGP
5.24
MLOGP
4.64
XLogP3
5.4
Consensus LogP
5.09
Log S (ESOL)
-6
Class (ESOL)
Insoluble
Log S (Ali)
-7.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.53
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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