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CAS 81333-63-3 ethyl 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinate molecular structure lightbox
CAS RN: 81333-63-3

ethyl 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinate

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  • Product code: starshine_CAS81333-63-3
  • Purity/Analytical Methods: >99.0%
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81333-63-3 / ethyl 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate

Standard CAS: 81333-63-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
81333-63-3
Multi CAS
No
Molecular Formula
C15H19N3O3
Molecular Weight
289.330000
Exact Mass
289.142641
InChI
InChI=1S/C15H19N3O3/c1-5-21-13(19)10-7-6-8-16-11(10)12-17-14(20)15(4,18-12)9(2)3/h6-9H,5H2,1-4H3,(H,17,18,20)
InChIKey
VWDGXQDVFNTPCC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
78.12
TPSA
80.65

LogP / Solubility

WLOGP
1.55
MLOGP
1.37
XLogP3
1.9
Consensus LogP
1.61
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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