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CAS 565228-31-1 “5,8‐dibroMo‐2,3‐bis(3‐(octyloxy)phenyl)quinoxaline” molecular structure lightbox
CAS RN: 565228-31-1

“5,8‐dibroMo‐2,3‐bis(3‐(octyloxy)phenyl)quinoxaline”

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  • Product code: starshine_CAS565228-31-1
  • Purity/Analytical Methods: >99.0%
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565228-31-1 / 5,8-dibromo-2,3-bis(3-octoxyphenyl)quinoxaline

Standard CAS: 565228-31-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
565228-31-1
Multi CAS
No
Molecular Formula
C36H44BR2N2O2
Molecular Weight
696.600000
Exact Mass
696.174900
InChI
InChI=1S/C36H44Br2N2O2/c1-3-5-7-9-11-13-23-41-29-19-15-17-27(25-29)33-34(40-36-32(38)22-21-31(37)35(36)39-33)28-18-16-20-30(26-28)42-24-14-12-10-8-6-4-2/h15-22,25-26H,3-14,23-24H2,1-2H3
InChIKey
FEVJTZANZCULRJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
22
Fraction Csp3
0.44
Rotatable bonds
18
H-bond acceptors
4
Molar refractivity
183.55
TPSA
44.24

LogP / Solubility

WLOGP
11.97
MLOGP
10.59
XLogP3
12.7
Consensus LogP
11.75
Log S (ESOL)
-10.9
Class (ESOL)
Insoluble
Log S (Ali)
-13.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.28
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.53

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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