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CAS 2246831-80-9 3-(4-methylpentanamido)phenylboronic acid molecular structure lightbox
CAS RN: 2246831-80-9

3-(4-methylpentanamido)phenylboronic acid

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250909 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: LINM908707
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2246831-80-9 / [3-(4-methylpentanoylamino)phenyl]boronic acid

Standard CAS: 2246831-80-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2246831-80-9
Multi CAS
No
Molecular Formula
C12H18BNO3
Molecular Weight
235.090000
Exact Mass
235.137974
SMILES
B(C1=CC(=CC=C1)NC(=O)CCC(C)C)(O)O
InChI
InChI=1S/C12H18BNO3/c1-9(2)6-7-12(15)14-11-5-3-4-10(8-11)13(16)17/h3-5,8-9,16-17H,6-7H2,1-2H3,(H,14,15)
InChIKey
OMBYASWOTHSBET-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
3
Molar refractivity
68.97
TPSA
69.56

LogP / Solubility

WLOGP
0.74
MLOGP
0.66
XLogP3
0.74
Consensus LogP
0.71
Log S (ESOL)
-1.7
Class (ESOL)
Soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.4
Class (SILICOS-IT)
Moderately 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)
-3.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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