CAS RN: 20521-56-6
Ethanone, 1-(3-cyclopenten-1-yl)- (9CI)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260531 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS20521-56-6
- Purity/Analytical Methods: >99.0%
20521-56-6 / 1-cyclopent-3-en-1-ylethanone
Basic Information
CAS
20521-56-6
Multi CAS
No
Molecular Formula
C7H10O
Molecular Weight
110.150000
Exact Mass
110.073165
SMILES
CC(=O)C1CC=CC1
InChI
InChI=1S/C7H10O/c1-6(8)7-4-2-3-5-7/h2-3,7H,4-5H2,1H3
InChIKey
NSBBFZZSXMQBJJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
32.54
TPSA
17.07
LogP / Solubility
WLOGP
1.54
MLOGP
1.35
XLogP3
1.1
Consensus LogP
1.33
Log S (ESOL)
-1.43
Class (ESOL)
Soluble
Log S (Ali)
-1.58
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.78
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)
-2.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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