CAS RN: 1224449-07-3
4-(1-BOC-PIPERIDIN-4-YLOXY)PHENYLBORONIC ACID
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1224449-07-3
- Purity/Analytical Methods: >99.0%
1224449-07-3 / [4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]boronic acid
Basic Information
CAS
1224449-07-3
Multi CAS
No
Molecular Formula
C16H24BNO5
Molecular Weight
321.200000
Exact Mass
321.174753
SMILES
B(C1=CC=C(C=C1)OC2CCN(CC2)C(=O)OC(C)(C)C)(O)O
InChI
InChI=1S/C16H24BNO5/c1-16(2,3)23-15(19)18-10-8-14(9-11-18)22-13-6-4-12(5-7-13)17(20)21/h4-7,14,20-21H,8-11H2,1-3H3
InChIKey
PZTGXHYYZOUJKU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
87.72
TPSA
79.23
LogP / Solubility
WLOGP
1.14
MLOGP
1.02
XLogP3
1.14
Consensus LogP
1.1
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.06
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.87
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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