CAS RN: 1379476-75-1
6-(4-(tert-butoxycarbonyl)piperazin-1-yl)-5-Methylpyridin-3-ylboronic acid
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1379476-75-1
- Purity/Analytical Methods: >99.0%
1379476-75-1 / [5-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]boronic acid
Basic Information
CAS
1379476-75-1
Multi CAS
No
Molecular Formula
C15H24BN3O4
Molecular Weight
321.180000
Exact Mass
321.185986
SMILES
B(C1=CC(=C(N=C1)N2CCN(CC2)C(=O)OC(C)(C)C)C)(O)O
InChI
InChI=1S/C15H24BN3O4/c1-11-9-12(16(21)22)10-17-13(11)18-5-7-19(8-6-18)14(20)23-15(2,3)4/h9-10,21-22H,5-8H2,1-4H3
InChIKey
GHPCJQQHZGRNDJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
2
Molar refractivity
88.82
TPSA
86.13
LogP / Solubility
WLOGP
0.13
MLOGP
0.13
XLogP3
0.13
Consensus LogP
0.13
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-2.29
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.09
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
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
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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