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CAS 676593-65-0 Basolite(R) Z377 molecular structure lightbox
CAS RN: 676593-65-0

Basolite(R) Z377

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  • Product code: starshine_CAS676593-65-0
  • Purity/Analytical Methods: >99.0%
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676593-65-0 / tetrazinc;bis(4-[3,5-bis(4-carboxylatophenyl)phenyl]benzoate);oxygen(2-)

Standard CAS: 676593-65-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
676593-65-0
Multi CAS
Yes
Molecular Formula
C54H30O13Zn4
Molecular Weight
1148.300000
Exact Mass
1147.877800
InChI
InChI=1S/2C27H18O6.O.4Zn/c2*28-25(29)19-7-1-16(2-8-19)22-13-23(17-3-9-20(10-4-17)26(30)31)15-24(14-22)18-5-11-21(12-6-18)27(32)33;;;;;/h2*1-15H,(H,28,29)(H,30,31)(H,32,33);;;;;/q;;-2;4*+2/p-6
InChIKey
RDZVGMILMJSSPX-UHFFFAOYSA-H

Computed Properties

Structural Parameters

Heavy atom count
71
Aromatic heavy atom count
48
Rotatable bonds
12
H-bond acceptors
12
Molar refractivity
232.17
TPSA
269.28

LogP / Solubility

WLOGP
3.43
MLOGP
3.13
XLogP3
3.43
Consensus LogP
3.33
Log S (ESOL)
-8.83
Class (ESOL)
Insoluble
Log S (Ali)
-11.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.41
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-7.29

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
6.5

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