CAS RN: 470463-37-7
2-(2,2-DIMETHYL-PROPIONYLAMINO)-ISONICOTINAMIDE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS470463-37-7
- Purity/Analytical Methods: >99.0%
470463-37-7 / 2-(2,2-dimethylpropanoylamino)pyridine-4-carboxamide
Basic Information
CAS
470463-37-7
Multi CAS
No
Molecular Formula
C11H15N3O2
Molecular Weight
221.260000
Exact Mass
221.116427
InChI
InChI=1S/C11H15N3O2/c1-11(2,3)10(16)14-8-6-7(9(12)15)4-5-13-8/h4-6H,1-3H3,(H2,12,15)(H,13,14,16)
InChIKey
ZBCDVWVOQORNCR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
60.84
TPSA
85.08
LogP / Solubility
WLOGP
1.17
MLOGP
1.03
XLogP3
0.5
Consensus LogP
0.9
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.22
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.31
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.24
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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