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CAS 2247546-39-8 1-Phenyl-3-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)imidazo[1,5-a]pyridine molecular structure lightbox
CAS RN: 2247546-39-8

1-Phenyl-3-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)imidazo[1,5-a]pyridine

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Batchno.20250321 50mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: LINP888407
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2247546-39-8 / 1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazo[1,5-a]pyridine

Standard CAS: 2247546-39-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2247546-39-8
Multi CAS
No
Molecular Formula
C25H25BN2O2
Molecular Weight
396.300000
Exact Mass
396.200908
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)C3=NC(=C4N3C=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C25H25BN2O2/c1-24(2)25(3,4)30-26(29-24)20-14-10-13-19(17-20)23-27-22(18-11-6-5-7-12-18)21-15-8-9-16-28(21)23/h5-17H,1-4H3
InChIKey
NNIQONFVQHTHGX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
21
Fraction Csp3
0.24
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
121.78
TPSA
35.76

LogP / Solubility

WLOGP
4.97
MLOGP
4.39
XLogP3
4.97
Consensus LogP
4.78
Log S (ESOL)
-5.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.72
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.61

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
3.5

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