CAS RN: 957062-58-7
4-(4-boronophenoxy)-3-nitrobenzotrifluoride
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS957062-58-7
- Purity/Analytical Methods: >99.0%
957062-58-7 / [4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]boronic acid
Basic Information
CAS
957062-58-7
Multi CAS
No
Molecular Formula
BC13F3H9NO5
Molecular Weight
327.020000
Exact Mass
327.052587
InChI
InChI=1S/C13H9BF3NO5/c15-13(16,17)8-1-6-12(11(7-8)18(21)22)23-10-4-2-9(3-5-10)14(19)20/h1-7,19-20H
InChIKey
LRLZDRJPJDCDMH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
74.44
TPSA
92.83
LogP / Solubility
WLOGP
2.09
MLOGP
1.85
XLogP3
2.09
Consensus LogP
2.01
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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