CAS RN: 1417640-17-5
7-(3-Pyridyl) -1(2H)-isoquinoline
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260116 | 100mg / 250mg / 500mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LINP905439
1417640-17-5 / 7-pyridin-3-yl-2H-isoquinolin-1-one
Basic Information
CAS
1417640-17-5
Multi CAS
No
Molecular Formula
C14H10N2O
Molecular Weight
222.240000
Exact Mass
222.079313
SMILES
C1=CC(=CN=C1)C2=CC3=C(C=C2)C=CNC3=O
InChI
InChI=1S/C14H10N2O/c17-14-13-8-11(12-2-1-6-15-9-12)4-3-10(13)5-7-16-14/h1-9H,(H,16,17)
InChIKey
ICKRXIFCUKAOGN-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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