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CAS RN: 1358953-46-4
1-(pyridin-4-ylmethyl)-4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)piperazine
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260511 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1358953-46-4
- Purity/Analytical Methods: >99.0%
1358953-46-4 / 1-(pyridin-4-ylmethyl)-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine
Basic Information
CAS
1358953-46-4
Multi CAS
No
Molecular Formula
C23H32BN3O2
Molecular Weight
393.300000
Exact Mass
393.258757
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)CN3CCN(CC3)CC4=CC=NC=C4
InChI
InChI=1S/C23H32BN3O2/c1-22(2)23(3,4)29-24(28-22)21-7-5-19(6-8-21)17-26-13-15-27(16-14-26)18-20-9-11-25-12-10-20/h5-12H,13-18H2,1-4H3
InChIKey
IIBUNOTZVKPOFW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.52
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
116.95
TPSA
37.83
LogP / Solubility
WLOGP
2.7
MLOGP
2.4
XLogP3
2.7
Consensus LogP
2.6
Log S (ESOL)
-3.96
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.73
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.06
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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