CAS RN: 159727-87-4
2-Pyridinecarbonitrile,5-methyl-,1-oxide(9CI)
Product Availability
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS159727-87-4
- Purity/Analytical Methods: >99.0%
159727-87-4 / 5-methyl-1-oxidopyridin-1-ium-2-carbonitrile
Basic Information
CAS
159727-87-4
Multi CAS
No
Molecular Formula
C7H6N2O
Molecular Weight
134.140000
Exact Mass
134.048013
SMILES
CC1=C[N+](=C(C=C1)C#N)[O-]
InChI
InChI=1S/C7H6N2O/c1-6-2-3-7(4-8)9(10)5-6/h2-3,5H,1H3
InChIKey
UBYIZILZMDHIBP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
2
Molar refractivity
34.85
TPSA
50.73
LogP / Solubility
WLOGP
0.5
MLOGP
0.43
XLogP3
0.3
Consensus LogP
0.41
Log S (ESOL)
-1.43
Class (ESOL)
Soluble
Log S (Ali)
-1.02
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.95
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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