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CAS 2062-78-4 Pimozide molecular structure lightbox
CAS RN: 2062-78-4

Pimozide

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260603 50mg In stock Shanghai, Shandong Inquiry
  • Product code: starshine_CAS2062-78-4
  • Purity/Analytical Methods: >99.0%
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2062-78-4 / 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1H-benzimidazol-2-one

Standard CAS: 2062-78-4 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
2062-78-4
Multi CAS
No
Molecular Formula
C28H29F2N3O
Molecular Weight
461.500000
Exact Mass
461.227869
SMILES
C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCCC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F
InChI
InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)
InChIKey
YVUQSNJEYSNKRX-UHFFFAOYSA-N

Physical Properties

Melting Point
214-218 °C 214 - 218 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
21
Fraction Csp3
0.32
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
1
Molar refractivity
131.15
TPSA
41.03

LogP / Solubility

WLOGP
5.86
MLOGP
5.19
XLogP3
6.3
Consensus LogP
5.78
Log S (ESOL)
-6.39
Class (ESOL)
Insoluble
Log S (Ali)
-7.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.36
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-1.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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