CAS RN: 2096339-70-5
SOCFZGNCUXOEJJ-UHFFFAOYSA-N
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS2096339-70-5
- Purity/Analytical Methods: >99.0%
2096339-70-5 / [4-(4-ethylpiperazin-1-yl)phenyl]boronic acid;hydrochloride
Basic Information
CAS
2096339-70-5
Multi CAS
No
Molecular Formula
C12H20BClN2O2
Molecular Weight
270.560000
Exact Mass
270.130636
SMILES
B(C1=CC=C(C=C1)N2CCN(CC2)CC)(O)O.Cl
InChI
InChI=1S/C12H19BN2O2.ClH/c1-2-14-7-9-15(10-8-14)12-5-3-11(4-6-12)13(16)17;/h3-6,16-17H,2,7-10H2,1H3;1H
InChIKey
SOCFZGNCUXOEJJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
77.84
TPSA
46.94
LogP / Solubility
WLOGP
-0.07
MLOGP
-0.05
XLogP3
-0.07
Consensus LogP
-0.06
Log S (ESOL)
-1.52
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.72
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)
-4.42
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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