CAS RN: 874219-31-5
4-FLUORO-3-(PYRROLIDIN-1-YLCARBONYL)BENZENEBORONIC ACID
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS874219-31-5
- Purity/Analytical Methods: >99.0%
874219-31-5 / [4-fluoro-3-(pyrrolidine-1-carbonyl)phenyl]boronic acid
Basic Information
CAS
874219-31-5
Multi CAS
No
Molecular Formula
BC11FH13NO3
Molecular Weight
237.040000
Exact Mass
237.097252
InChI
InChI=1S/C11H13BFNO3/c13-10-4-3-8(12(16)17)7-9(10)11(15)14-5-1-2-6-14/h3-4,7,16-17H,1-2,5-6H2
InChIKey
AOICJNUBSAKHMW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
61.36
TPSA
60.77
LogP / Solubility
WLOGP
-0.26
MLOGP
-0.22
XLogP3
-0.26
Consensus LogP
-0.25
Log S (ESOL)
-1.28
Class (ESOL)
Soluble
Log S (Ali)
-1.32
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.23
Class (SILICOS-IT)
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)
-4.35
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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