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CAS 58358-55-7 (E)-1,4-BIS(-4-BROMOSTYRYL)BENZENE molecular structure lightbox
CAS RN: 58358-55-7

(E)-1,4-BIS(-4-BROMOSTYRYL)BENZENE

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  • Product code: starshine_CAS58358-55-7
  • Purity/Analytical Methods: >99.0%
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58358-55-7 / 1,4-bis[(E)-2-(4-bromophenyl)ethenyl]benzene

Standard CAS: 58358-55-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
58358-55-7
Multi CAS
Yes
Molecular Formula
C22H16BR2
Molecular Weight
440.200000
Exact Mass
439.959830
InChI
InChI=1S/C22H16Br2/c23-21-13-9-19(10-14-21)7-5-17-1-2-18(4-3-17)6-8-20-11-15-22(24)16-12-20/h1-16H/b7-5+,8-6+
InChIKey
BQWLFSFPVKOGNS-KQQUZDAGSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
18
Rotatable bonds
4
Molar refractivity
112.58
TPSA
0.0000

LogP / Solubility

WLOGP
7.55
MLOGP
6.67
XLogP3
7.8
Consensus LogP
7.34
Log S (ESOL)
-7.62
Class (ESOL)
Insoluble
Log S (Ali)
-8.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.27
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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