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CAS RN: 382137-86-2

4,4′,4”-(Benzene-1,3,5-triyltris(oxy))tribenzonitrile

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250407 250mg / 1g / 5g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: LINB887296
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382137-86-2 / 4-[3,5-bis(4-cyanophenoxy)phenoxy]benzonitrile

Standard CAS: 382137-86-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
382137-86-2
Multi CAS
Yes
Molecular Formula
C27H15N3O3
Molecular Weight
429.400000
Exact Mass
429.111341
InChI
InChI=1S/C27H15N3O3/c28-16-19-1-7-22(8-2-19)31-25-13-26(32-23-9-3-20(17-29)4-10-23)15-27(14-25)33-24-11-5-21(18-30)6-12-24/h1-15H
InChIKey
DPAFRRDWQAJRKS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
24
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
120.14
TPSA
99.06

LogP / Solubility

WLOGP
6.68
MLOGP
5.9
XLogP3
5.7
Consensus LogP
6.09
Log S (ESOL)
-6.85
Class (ESOL)
Insoluble
Log S (Ali)
-7.9
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.71
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-0.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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