![CAS 80606-52-6 Ethanone, 1-pentacyclo[4.2.0.02,5.03,8.04,7]octyl- (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/80606-52-6.gif)
CAS RN: 80606-52-6
Ethanone, 1-pentacyclo[4.2.0.02,5.03,8.04,7]octyl- (9CI)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260217 | 50mg | Out of stock | Inquiry |
- Product code: starshine_CAS80606-52-6
- Purity/Analytical Methods: >99.0%
80606-52-6 / 1-cuban-1-ylethanone
Basic Information
CAS
80606-52-6
Multi CAS
Yes
Molecular Formula
C10H10O
Molecular Weight
146.190000
Exact Mass
146.073165
InChI
InChI=1S/C10H10O/c1-2(11)10-7-4-3-5(7)9(10)6(3)8(4)10/h3-9H,1H3
InChIKey
XZBJTTXCEKAVHY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.9
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
37.54
TPSA
17.07
LogP / Solubility
WLOGP
0.94
MLOGP
0.82
XLogP3
0.4
Consensus LogP
0.72
Log S (ESOL)
-1.27
Class (ESOL)
Soluble
Log S (Ali)
-1.44
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.51
Class (SILICOS-IT)
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)
-2.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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