CAS RN: 913836-09-6
4-BROMO-1-FLUORO-2-NAPHTHALENEBORONIC ACID
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- Product code: starshine_CAS913836-09-6
- Purity/Analytical Methods: >99.0%
913836-09-6 / (4-bromo-1-fluoronaphthalen-2-yl)boronic acid
Basic Information
CAS
913836-09-6
Multi CAS
No
Molecular Formula
B2C10H7O2Rf
Molecular Weight
268.880000
Exact Mass
267.970650
InChI
InChI=1S/C10H7BBrFO2/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,14-15H
InChIKey
MIBHKCPNOCVGJI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
61.43
TPSA
40.46
LogP / Solubility
WLOGP
1.42
MLOGP
1.26
XLogP3
1.42
Consensus LogP
1.37
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
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)
-3.35
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
