CAS RN: 5441-57-6
4-hexylcyclohexan-1-one
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.20260521 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS5441-57-6
- Purity/Analytical Methods: >99.0%
5441-57-6 / 4-hexylcyclohexan-1-one
Basic Information
CAS
5441-57-6
Multi CAS
Yes
Molecular Formula
C12H22O
Molecular Weight
182.300000
Exact Mass
182.167065
InChI
InChI=1S/C12H22O/c1-2-3-4-5-6-11-7-9-12(13)10-8-11/h11H,2-10H2,1H3
InChIKey
QQBCXOPRVOCINO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.92
Rotatable bonds
5
H-bond acceptors
1
Molar refractivity
55.72
TPSA
17.07
LogP / Solubility
WLOGP
3.72
MLOGP
3.27
XLogP3
3.9
Consensus LogP
3.63
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.53
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.19
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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