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CAS 133568-79-3 2-Ethyl-2,6,6-triMethylpiperidin-4-one molecular structure lightbox
CAS RN: 133568-79-3

2-Ethyl-2,6,6-triMethylpiperidin-4-one

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  • Product code: starshine_CAS133568-79-3
  • Purity/Analytical Methods: >99.0%
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133568-79-3 / 2-ethyl-2,6,6-trimethylpiperidin-4-one

Standard CAS: 133568-79-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
133568-79-3
Multi CAS
No
Molecular Formula
C10H19NO
Molecular Weight
169.260000
Exact Mass
169.146664
SMILES
CCC1(CC(=O)CC(N1)(C)C)C
InChI
InChI=1S/C10H19NO/c1-5-10(4)7-8(12)6-9(2,3)11-10/h11H,5-7H2,1-4H3
InChIKey
JCBSYOKILZXFLZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.9
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
50.15
TPSA
29.1

LogP / Solubility

WLOGP
1.89
MLOGP
1.66
XLogP3
1
Consensus LogP
1.52
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.45
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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