CAS RN: 52450-38-1
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8 package records8 with current stock3 grade groups
- Product code: starshine_CAS52450-38-1
- Purity/Analytical Methods: >99.0%
52450-38-1 / N-[3-(2-formamido-5-methoxyphenyl)-3-oxopropyl]acetamide
Basic Information
CAS
52450-38-1
Multi CAS
No
Molecular Formula
C13H16N2O4
Molecular Weight
264.280000
Exact Mass
264.111007
InChI
InChI=1S/C13H16N2O4/c1-9(17)14-6-5-13(18)11-7-10(19-2)3-4-12(11)15-8-16/h3-4,7-8H,5-6H2,1-2H3,(H,14,17)(H,15,16)
InChIKey
JYWNYMJKURVPFH-UHFFFAOYSA-N
Physical Properties
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
70.31
TPSA
84.5
LogP / Solubility
WLOGP
0.97
MLOGP
0.86
XLogP3
0.6
Consensus LogP
0.81
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
Class (SILICOS-IT)
Poorly 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)
-3.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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