CAS RN: 2402-96-2
4-ACETYLPYRIDINE N-OXIDE
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS2402-96-2
- Purity/Analytical Methods: >99.0%
2402-96-2 / 1-(1-oxidopyridin-1-ium-4-yl)ethanone
Basic Information
CAS
2402-96-2
Multi CAS
No
Molecular Formula
C7H7NO2
Molecular Weight
137.140000
Exact Mass
137.047678
SMILES
CC(=O)C1=CC=[N+](C=C1)[O-]
InChI
InChI=1S/C7H7NO2/c1-6(9)7-2-4-8(10)5-3-7/h2-5H,1H3
InChIKey
GUHDDRZAZNIQJB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
35.41
TPSA
44.01
LogP / Solubility
WLOGP
0.52
MLOGP
0.45
XLogP3
-0.5
Consensus LogP
0.16
Log S (ESOL)
-1.4
Class (ESOL)
Soluble
Log S (Ali)
-1.06
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.11
Class (SILICOS-IT)
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)
-3.19
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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