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CAS 957120-81-9 4-(N-(3-Methylbutanoyl)sulfamoyl)phenylboronic acid molecular structure lightbox
CAS RN: 957120-81-9

4-(N-(3-Methylbutanoyl)sulfamoyl)phenylboronic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260602 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS957120-81-9
  • Purity/Analytical Methods: >99.0%
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957120-81-9 / [4-(3-methylbutanoylsulfamoyl)phenyl]boronic acid

Standard CAS: 957120-81-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
957120-81-9
Multi CAS
No
Molecular Formula
BC11H16NO5S
Molecular Weight
285.130000
Exact Mass
285.084224
InChI
InChI=1S/C11H16BNO5S/c1-8(2)7-11(14)13-19(17,18)10-5-3-9(4-6-10)12(15)16/h3-6,8,15-16H,7H2,1-2H3,(H,13,14)
InChIKey
IVLBTLHEFYQBJN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
3
Molar refractivity
71.05
TPSA
103.7

LogP / Solubility

WLOGP
-0.78
MLOGP
-0.68
XLogP3
-0.78
Consensus LogP
-0.75
Log S (ESOL)
-1.02
Class (ESOL)
Soluble
Log S (Ali)
-1.33
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.46
Class (SILICOS-IT)
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)
-5.01

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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