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CAS 382137-78-2 [1,1′:3′,1”-Terphenyl]-4,4”-dicarbonitrile, 5′-(4-cyanophenyl)- molecular structure lightbox
CAS RN: 382137-78-2

[1,1′:3′,1”-Terphenyl]-4,4”-dicarbonitrile, 5′-(4-cyanophenyl)-

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4 package records3 with current stock1 grade group
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Batchno.20250515 100mg In stock Inquiry
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  • Product code: LINT887108
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382137-78-2 / 4-[3,5-bis(4-cyanophenyl)phenyl]benzonitrile

Standard CAS: 382137-78-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
382137-78-2
Multi CAS
No
Molecular Formula
C27H15N3
Molecular Weight
381.400000
Exact Mass
381.126597
InChI
InChI=1S/C27H15N3/c28-16-19-1-7-22(8-2-19)25-13-26(23-9-3-20(17-29)4-10-23)15-27(14-25)24-11-5-21(18-30)6-12-24/h1-15H
InChIKey
VSHXHTKJBSJQPD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
24
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
116.9
TPSA
71.37

LogP / Solubility

WLOGP
6.3
MLOGP
5.57
XLogP3
6
Consensus LogP
5.96
Log S (ESOL)
-6.57
Class (ESOL)
Insoluble
Log S (Ali)
-7.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.73
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)
-0.57

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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