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CAS 360561-53-1 Benzonitrile, 4-[[5-[[4-(3-chlorophenyl)-3-oxo-1-piperazinyl]methyl]-1H-imidazol-1-yl]methyl]-2-phenoxy- molecular structure lightbox
CAS RN: 360561-53-1

Benzonitrile, 4-[[5-[[4-(3-chlorophenyl)-3-oxo-1-piperazinyl]methyl]-1H-imidazol-1-yl]methyl]-2-phenoxy-

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  • Product code: starshine_CAS360561-53-1
  • Purity/Analytical Methods: >99.0%
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360561-53-1 / 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-phenoxybenzonitrile

Standard CAS: 360561-53-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
360561-53-1
Multi CAS
No
Molecular Formula
C28H24CLN5O2
Molecular Weight
498.000000
Exact Mass
497.161853
InChI
InChI=1S/C28H24ClN5O2/c29-23-5-4-6-24(14-23)34-12-11-32(19-28(34)35)18-25-16-31-20-33(25)17-21-9-10-22(15-30)27(13-21)36-26-7-2-1-3-8-26/h1-10,13-14,16,20H,11-12,17-19H2
InChIKey
JAUARQFUHQYXHN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
23
Fraction Csp3
0.18
Rotatable bonds
7
H-bond acceptors
6
Molar refractivity
138.08
TPSA
74.39

LogP / Solubility

WLOGP
5.1
MLOGP
4.52
XLogP3
4.2
Consensus LogP
4.61
Log S (ESOL)
-6.15
Class (ESOL)
Insoluble
Log S (Ali)
-7.32
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.97
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)
-2.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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