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CAS 1417640-16-4 7-(4-Pyridyl)-1 (2H)-isoquinoline molecular structure lightbox
CAS RN: 1417640-16-4

7-(4-Pyridyl)-1 (2H)-isoquinoline

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260520 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: LINP905438
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1417640-16-4 / 7-pyridin-4-yl-2H-isoquinolin-1-one

Standard CAS: 1417640-16-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1417640-16-4
Multi CAS
No
Molecular Formula
C14H10N2O
Molecular Weight
222.240000
Exact Mass
222.079313
SMILES
C1=CC(=CC2=C1C=CNC2=O)C3=CC=NC=C3
InChI
InChI=1S/C14H10N2O/c17-14-13-9-12(10-3-6-15-7-4-10)2-1-11(13)5-8-16-14/h1-9H,(H,16,17)
InChIKey
RFLWKIUUHREFSC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
16
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
67.8
TPSA
45.75

LogP / Solubility

WLOGP
2.59
MLOGP
2.28
XLogP3
1.9
Consensus LogP
2.26
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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