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CAS 957061-17-5 N-Methoxy-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide molecular structure lightbox
CAS RN: 957061-17-5

N-Methoxy-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

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  • Product code: starshine_CAS957061-17-5
  • Purity/Analytical Methods: >99.0%
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957061-17-5 / N-methoxy-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

Standard CAS: 957061-17-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
957061-17-5
Multi CAS
No
Molecular Formula
BC15H22NO4
Molecular Weight
291.150000
Exact Mass
291.164188
InChI
InChI=1S/C15H22BNO4/c1-14(2)15(3,4)21-16(20-14)12-9-7-8-11(10-12)13(18)17(5)19-6/h7-10H,1-6H3
InChIKey
ATIMPABZLDHDMN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
81.26
TPSA
48

LogP / Solubility

WLOGP
1.62
MLOGP
1.44
XLogP3
1.62
Consensus LogP
1.56
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.26
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.35

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
2.5

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