CAS RN: 1384573-25-4
4′-(3-boric acid)-2,2′:6′,2′-tripyridine
Product Availability
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3 package records0 with current stock1 grade group
- Product code: LINB887168
1384573-25-4 / [3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]boronic acid
Basic Information
CAS
1384573-25-4
Multi CAS
No
Molecular Formula
C21H16BN3O2
Molecular Weight
353.200000
Exact Mass
353.133557
SMILES
B(C1=CC(=CC=C1)C2=CC(=NC(=C2)C3=CC=CC=N3)C4=CC=CC=N4)(O)O
InChI
InChI=1S/C21H16BN3O2/c26-22(27)17-7-5-6-15(12-17)16-13-20(18-8-1-3-10-23-18)25-21(14-16)19-9-2-4-11-24-19/h1-14,26-27H
InChIKey
OESBJWJZTPVJDM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
24
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
105.96
TPSA
79.13
LogP / Solubility
WLOGP
2.55
MLOGP
2.26
XLogP3
2.55
Consensus LogP
2.45
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.55
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.06
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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