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CAS 1638702-80-3 Benzonitrile, 4,4′-(5,10-phenazinediyl)bis- molecular structure lightbox
CAS RN: 1638702-80-3

Benzonitrile, 4,4′-(5,10-phenazinediyl)bis-

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  • Product code: starshine_CAS1638702-80-3
  • Purity/Analytical Methods: >99.0%
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1638702-80-3 / 4-[10-(4-cyanophenyl)phenazin-5-yl]benzonitrile

Standard CAS: 1638702-80-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1638702-80-3
Multi CAS
No
Molecular Formula
C26H16N4
Molecular Weight
384.400000
Exact Mass
384.137497
SMILES
C1=CC=C2C(=C1)N(C3=CC=CC=C3N2C4=CC=C(C=C4)C#N)C5=CC=C(C=C5)C#N
InChI
InChI=1S/C26H16N4/c27-17-19-9-13-21(14-10-19)29-23-5-1-2-6-24(23)30(26-8-4-3-7-25(26)29)22-15-11-20(18-28)12-16-22/h1-16H
InChIKey
XXWKRDLSZRRJDX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
24
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
118.8
TPSA
54.06

LogP / Solubility

WLOGP
6.68
MLOGP
5.9
XLogP3
5.6
Consensus LogP
6.06
Log S (ESOL)
-6.89
Class (ESOL)
Insoluble
Log S (Ali)
-7.54
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.95
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)
-0.32

Drug-likeness / Medicinal Chemistry

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

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