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CAS 164329-39-9 2-(2-ethoxyacetyl)-1,8-dimethylimidazo[1,2-a]quinoxalin-4(5H)-one molecular structure lightbox
CAS RN: 164329-39-9

2-(2-ethoxyacetyl)-1,8-dimethylimidazo[1,2-a]quinoxalin-4(5H)-one

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  • Product code: starshine_CAS164329-39-9
  • Purity/Analytical Methods: >99.0%
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164329-39-9 / ethyl 1,8-dimethyl-4-oxo-5H-imidazo[1,2-a]quinoxaline-2-carboxylate

Standard CAS: 164329-39-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
164329-39-9
Multi CAS
No
Molecular Formula
C15H15N3O3
Molecular Weight
285.300000
Exact Mass
285.111341
SMILES
CCOC(=O)C1=C(N2C3=C(C=CC(=C3)C)NC(=O)C2=N1)C
InChI
InChI=1S/C15H15N3O3/c1-4-21-15(20)12-9(3)18-11-7-8(2)5-6-10(11)16-14(19)13(18)17-12/h5-7H,4H2,1-3H3,(H,16,19)
InChIKey
BVPLEJDDLMHQKI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
13
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
78.75
TPSA
76.46

LogP / Solubility

WLOGP
1.97
MLOGP
1.74
XLogP3
2.2
Consensus LogP
1.97
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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