CAS RN: 1704096-55-8
(4-(N-cyclopropylsulfaMoyl)-3-fluorophenyl)boronic acid
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS1704096-55-8
- Purity/Analytical Methods: >99.0%
1704096-55-8 / [4-(cyclopropylsulfamoyl)-3-fluorophenyl]boronic acid
Basic Information
CAS
1704096-55-8
Multi CAS
No
Molecular Formula
C9H11BFNO4S
Molecular Weight
259.070000
Exact Mass
259.048587
SMILES
B(C1=CC(=C(C=C1)S(=O)(=O)NC2CC2)F)(O)O
InChI
InChI=1S/C9H11BFNO4S/c11-8-5-6(10(13)14)1-4-9(8)17(15,16)12-7-2-3-7/h1,4-5,7,12-14H,2-3H2
InChIKey
VGJJBKGUWRZZLA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
59.57
TPSA
86.63
LogP / Solubility
WLOGP
-1.05
MLOGP
-0.92
XLogP3
-1.05
Consensus LogP
-1.01
Log S (ESOL)
-0.78
Class (ESOL)
Very soluble
Log S (Ali)
-0.92
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.95
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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