CAS RN: 943552-25-8
3-BROMOPHENYL BORONIC ACID, N-METHYLCARBOXY-N-METHYLGLYCINATE
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS943552-25-8
- Purity/Analytical Methods: >99.0%
943552-25-8 / (3-bromophenyl)boronic acid;2-[methoxycarbonyl(methyl)amino]acetic acid
Basic Information
CAS
943552-25-8
Multi CAS
Yes
Molecular Formula
B2C11H15O6Rn
Molecular Weight
347.960000
Exact Mass
347.017580
InChI
InChI=1S/C6H6BBrO2.C5H9NO4/c8-6-3-1-2-5(4-6)7(9)10;1-6(3-4(7)8)5(9)10-2/h1-4,9-10H;3H2,1-2H3,(H,7,8)
InChIKey
XQULGFSIOUQBPW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
3
Molar refractivity
76.64
TPSA
107.3
LogP / Solubility
WLOGP
-0.1
MLOGP
-0.07
XLogP3
-0.1
Consensus LogP
-0.09
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-2.34
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.2
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
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)
-4.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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