CAS RN: 849062-06-2
3-((4-(TRIFLUOROMETHOXY)PHENOXY)METHYL)&
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS849062-06-2
- Purity/Analytical Methods: >99.0%
849062-06-2 / [3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]boronic acid
Basic Information
CAS
849062-06-2
Multi CAS
No
Molecular Formula
BC14F3H12O4
Molecular Weight
312.050000
Exact Mass
312.078074
InChI
InChI=1S/C14H12BF3O4/c16-14(17,18)22-13-6-4-12(5-7-13)21-9-10-2-1-3-11(8-10)15(19)20/h1-8,19-20H,9H2
InChIKey
ORLMAWFFRKHIFR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
73.72
TPSA
58.92
LogP / Solubility
WLOGP
1.84
MLOGP
1.64
XLogP3
1.84
Consensus LogP
1.77
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.31
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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