CAS RN: 78531-59-6
4′-(TRANS-4-N-PENTYLCYCLOHEXYL)ACETOPHENONE
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250517 | 5g | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS78531-59-6
- Purity/Analytical Methods: >99.0%
78531-59-6 / 1-[4-(4-pentylcyclohexyl)phenyl]ethanone
Basic Information
CAS
78531-59-6
Multi CAS
Yes
Molecular Formula
C19H28O
Molecular Weight
272.400000
Exact Mass
272.214016
InChI
InChI=1S/C19H28O/c1-3-4-5-6-16-7-9-18(10-8-16)19-13-11-17(12-14-19)15(2)20/h11-14,16,18H,3-10H2,1-2H3
InChIKey
ALIWXHRFAQHUSM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
6
H-bond acceptors
1
Molar refractivity
85.29
TPSA
17.07
LogP / Solubility
WLOGP
5.74
MLOGP
5.06
XLogP3
6.6
Consensus LogP
5.8
Log S (ESOL)
-4.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.92
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-0.3
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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