CAS RN: 64881-21-6
caricotamide
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS64881-21-6
- Purity/Analytical Methods: >99.0%
64881-21-6 / 1-(2-amino-2-oxoethyl)-4H-pyridine-3-carboxamide
Basic Information
CAS
64881-21-6
Multi CAS
Yes
Molecular Formula
C8H11N3O2
Molecular Weight
181.190000
Exact Mass
181.085127
InChI
InChI=1S/C8H11N3O2/c9-7(12)5-11-3-1-2-6(4-11)8(10)13/h1,3-4H,2,5H2,(H2,9,12)(H2,10,13)
InChIKey
WEJRSYKFMCUCRQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
46.93
TPSA
89.42
LogP / Solubility
WLOGP
-0.94
MLOGP
-0.83
XLogP3
-1.1
Consensus LogP
-0.96
Log S (ESOL)
-0.17
Class (ESOL)
Very soluble
Log S (Ali)
-0.37
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.42
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.49
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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