CAS RN: 1334171-28-6
4-((4-Ethylpiperazin-1-yl)methyl)phenylboronic acid
Product Availability
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2 package records1 with current stock1 grade group
- Product code: LINE905326
1334171-28-6 / [4-[(4-ethylpiperazin-1-yl)methyl]phenyl]boronic acid
Basic Information
CAS
1334171-28-6
Multi CAS
No
Molecular Formula
C13H21BN2O2
Molecular Weight
248.130000
Exact Mass
248.169608
SMILES
B(C1=CC=C(C=C1)CN2CCN(CC2)CC)(O)O
InChI
InChI=1S/C13H21BN2O2/c1-2-15-7-9-16(10-8-15)11-12-3-5-13(6-4-12)14(17)18/h3-6,17-18H,2,7-11H2,1H3
InChIKey
POHAFGQAIGIQLG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
73.66
TPSA
46.94
LogP / Solubility
WLOGP
-0.5
MLOGP
-0.43
XLogP3
-0.5
Consensus LogP
-0.48
Log S (ESOL)
-1.05
Class (ESOL)
Soluble
Log S (Ali)
-1.24
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.34
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
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)
-4.59
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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