CAS RN: 1973462-29-1
(6-(4-fluorophenoxy)pyridin-3-yl)boronic acid
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1973462-29-1
- Purity/Analytical Methods: >99.0%
1973462-29-1 / [6-(4-fluorophenoxy)-3-pyridinyl]boronic acid
Basic Information
CAS
1973462-29-1
Multi CAS
No
Molecular Formula
C11H9BFNO3
Molecular Weight
233.010000
Exact Mass
233.065952
SMILES
B(C1=CN=C(C=C1)OC2=CC=C(C=C2)F)(O)O
InChI
InChI=1S/C11H9BFNO3/c13-9-2-4-10(5-3-9)17-11-6-1-8(7-14-11)12(15)16/h1-7,15-16H
InChIKey
YKXDRORHFKYJDU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
60.54
TPSA
62.58
LogP / Solubility
WLOGP
0.69
MLOGP
0.61
XLogP3
0.69
Consensus LogP
0.66
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.11
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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