![CAS 455330-37-7 Borate(1-), tetrakis[3,5-bis(trifluoroMethyl)phenyl]-, sodiuM, hydrate (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/455330-37-7.gif)
CAS RN: 455330-37-7
Borate(1-), tetrakis[3,5-bis(trifluoroMethyl)phenyl]-, sodiuM, hydrate (9CI)
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS455330-37-7
- Purity/Analytical Methods: >99.0%
455330-37-7 / sodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;hydrate
Basic Information
CAS
455330-37-7
Multi CAS
No
Molecular Formula
C32H14BF24NAO
Molecular Weight
904.200000
Exact Mass
904.065215
InChI
InChI=1S/C32H12BF24.Na.H2O/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;;/h1-12H;;1H2/q-1;+1;
InChIKey
HWQYENOITDMKQG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
59
Aromatic heavy atom count
24
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
26
H-bond donors
1
Molar refractivity
153.69
TPSA
31.5
LogP / Solubility
WLOGP
7.39
MLOGP
6.59
XLogP3
7.39
Consensus LogP
7.12
Log S (ESOL)
-10.14
Class (ESOL)
Insoluble
Log S (Ali)
-12.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.15
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)
-2.99
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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