CAS RN: 1449132-58-4
(3-((3-Methylpiperidin-1-yl)sulfonyl)phenyl)boronic acid
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260322 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LINM905476
1449132-58-4 / [3-(3-methylpiperidin-1-yl)sulfonylphenyl]boronic acid
Basic Information
CAS
1449132-58-4
Multi CAS
No
Molecular Formula
C12H18BNO4S
Molecular Weight
283.160000
Exact Mass
283.104959
SMILES
B(C1=CC(=CC=C1)S(=O)(=O)N2CCCC(C2)C)(O)O
InChI
InChI=1S/C12H18BNO4S/c1-10-4-3-7-14(9-10)19(17,18)12-6-2-5-11(8-12)13(15)16/h2,5-6,8,10,15-16H,3-4,7,9H2,1H3
InChIKey
DLRNDOINJINCLN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
73.42
TPSA
77.84
LogP / Solubility
WLOGP
-0.21
MLOGP
-0.18
XLogP3
-0.21
Consensus LogP
-0.2
Log S (ESOL)
-1.5
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.68
Class (SILICOS-IT)
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)
-4.6
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
2
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