![CAS 215611-93-1 Pyrazino[2,3-f][1,10]phenanthroline-2,3-dicarbonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/215611-93-1.gif)
CAS RN: 215611-93-1
Pyrazino[2,3-f][1,10]phenanthroline-2,3-dicarbonitrile
Product Availability
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7 package records6 with current stock2 grade groups
- Product code: starshine_CAS215611-93-1
- Purity/Analytical Methods: >99.0%
215611-93-1 / pyrazino[2,3-f][1,10]phenanthroline-2,3-dicarbonitrile
Basic Information
CAS
215611-93-1
Multi CAS
No
Molecular Formula
C16H6N6
Molecular Weight
282.260000
Exact Mass
282.065394
SMILES
C1=CC2=C(C3=C(C=CC=N3)C4=NC(=C(N=C24)C#N)C#N)N=C1
InChI
InChI=1S/C16H6N6/c17-7-11-12(8-18)22-16-10-4-2-6-20-14(10)13-9(15(16)21-11)3-1-5-19-13/h1-6H
InChIKey
LYKXFSYCKWNWEZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
18
H-bond acceptors
6
Molar refractivity
79.57
TPSA
99.14
LogP / Solubility
WLOGP
2.47
MLOGP
2.18
XLogP3
0.8
Consensus LogP
1.82
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.69
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
3
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