CAS RN: 874219-24-6
3-(CYCLOHEXYLCARBAMOYL)-4-FLUOROBENZENEBORONIC ACID
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- Product code: starshine_CAS874219-24-6
- Purity/Analytical Methods: >99.0%
874219-24-6 / [3-(cyclohexylcarbamoyl)-4-fluorophenyl]boronic acid
Basic Information
CAS
874219-24-6
Multi CAS
No
Molecular Formula
BC13FH17NO3
Molecular Weight
265.090000
Exact Mass
265.128552
InChI
InChI=1S/C13H17BFNO3/c15-12-7-6-9(14(18)19)8-11(12)13(17)16-10-4-2-1-3-5-10/h6-8,10,18-19H,1-5H2,(H,16,17)
InChIKey
BQJKBHZFHLACBP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
70.56
TPSA
69.56
LogP / Solubility
WLOGP
0.57
MLOGP
0.51
XLogP3
0.57
Consensus LogP
0.55
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.21
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)
-3.93
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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