CAS RN: 1628557-05-0
N-(5-Cyano-2-Methylpyridin-3-yl)acetaMide
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: starshine_CAS1628557-05-0
- Purity/Analytical Methods: >99.0%
1628557-05-0 / N-(5-cyano-2-methyl-3-pyridinyl)acetamide
Basic Information
CAS
1628557-05-0
Multi CAS
No
Molecular Formula
C9H9N3O
Molecular Weight
175.190000
Exact Mass
175.074562
SMILES
CC1=C(C=C(C=N1)C#N)NC(=O)C
InChI
InChI=1S/C9H9N3O/c1-6-9(12-7(2)13)3-8(4-10)5-11-6/h3,5H,1-2H3,(H,12,13)
InChIKey
UZDRNZWIJYQWBB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.99
TPSA
65.78
LogP / Solubility
WLOGP
1.22
MLOGP
1.07
XLogP3
0.1
Consensus LogP
0.8
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-1.88
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.93
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)
-2.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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