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CAS 50637-63-3 2,8-dibromochrysene molecular structure lightbox
CAS RN: 50637-63-3

2,8-dibromochrysene

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  • Product code: starshine_CAS50637-63-3
  • Purity/Analytical Methods: >99.0%
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50637-63-3 / 2,8-dibromochrysene

Standard CAS: 50637-63-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
50637-63-3
Multi CAS
No
Molecular Formula
C18H10BR2
Molecular Weight
386.100000
Exact Mass
385.912880
InChI
InChI=1S/C18H10Br2/c19-13-3-7-15-11(9-13)1-5-17-16-8-4-14(20)10-12(16)2-6-18(15)17/h1-10H
InChIKey
WTZGPARNWJTIBL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
18
Molar refractivity
94.36
TPSA
0.0000

LogP / Solubility

WLOGP
6.67
MLOGP
5.89
XLogP3
7.1
Consensus LogP
6.55
Log S (ESOL)
-7.1
Class (ESOL)
Insoluble
Log S (Ali)
-7.54
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.71
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)
-0.34

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

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