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CAS 499142-74-4 Boronic acid, B,B’,B’,B”’-(silanetetrayltetra-4,1-phenylene)tetrakis- molecular structure lightbox
CAS RN: 499142-74-4

Boronic acid, B,B’,B’,B”’-(silanetetrayltetra-4,1-phenylene)tetrakis-

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  • Product code: starshine_CAS499142-74-4
  • Purity/Analytical Methods: >99.0%
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499142-74-4 / [4-tris(4-boronophenyl)silylphenyl]boronic acid

Standard CAS: 499142-74-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
499142-74-4
Multi CAS
No
Molecular Formula
B4C24H24O8Si
Molecular Weight
511.800000
Exact Mass
512.161265
InChI
InChI=1S/C24H24B4O8Si/c29-25(30)17-1-9-21(10-2-17)37(22-11-3-18(4-12-22)26(31)32,23-13-5-19(6-14-23)27(33)34)24-15-7-20(8-16-24)28(35)36/h1-16,29-36H
InChIKey
COAUQFWOCVLJKV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
24
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
8
Molar refractivity
149.36
TPSA
161.84

LogP / Solubility

WLOGP
-6.22
MLOGP
-5.43
XLogP3
-6.22
Consensus LogP
-5.96
Log S (ESOL)
0.95
Class (ESOL)
Highly soluble
Log S (Ali)
0.73
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.21
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-10.26

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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