![CAS 23735-46-8 1-(Bicyclo[2.2.2]octan-2-yl)ethanone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/23735-46-8.gif)
CAS RN: 23735-46-8
1-(Bicyclo[2.2.2]octan-2-yl)ethanone
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS23735-46-8
- Purity/Analytical Methods: >99.0%
23735-46-8 / 1-(2-bicyclo[2.2.2]octanyl)ethanone
Basic Information
CAS
23735-46-8
Multi CAS
No
Molecular Formula
C10H16O
Molecular Weight
152.230000
Exact Mass
152.120115
SMILES
CC(=O)C1CC2CCC1CC2
InChI
InChI=1S/C10H16O/c1-7(11)10-6-8-2-4-9(10)5-3-8/h8-10H,2-6H2,1H3
InChIKey
UWZJCLRMLYBUSN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.9
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
44.24
TPSA
17.07
LogP / Solubility
WLOGP
2.4
MLOGP
2.11
XLogP3
2.5
Consensus LogP
2.34
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
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)
-1.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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