CAS RN: 957066-10-3
4-(N-(3-Chloro-2-methylphenyl)sulfamoyl)phenylboronic acid
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS957066-10-3
- Purity/Analytical Methods: >99.0%
957066-10-3 / [4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]boronic acid
Basic Information
CAS
957066-10-3
Multi CAS
No
Molecular Formula
C13H13BCLNO4S
Molecular Weight
325.600000
Exact Mass
325.034687
InChI
InChI=1S/C13H13BClNO4S/c1-9-12(15)3-2-4-13(9)16-21(19,20)11-7-5-10(6-8-11)14(17)18/h2-8,16-18H,1H3
InChIKey
SMPORGPEQYCOAP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
83.27
TPSA
86.63
LogP / Solubility
WLOGP
1.13
MLOGP
1.01
XLogP3
1.13
Consensus LogP
1.09
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.9
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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