![CAS 85547-03-1 4-[trans-4-(trans-4-Pentylclohexyl) cyclohexyl]benzonetrile molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/85547-03-1.png)
CAS RN: 85547-03-1
4-[trans-4-(trans-4-Pentylclohexyl) cyclohexyl]benzonetrile
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.20260315 | 25g | Out of stock | 5-7 business days | Inquiry |
- Product code: LINP888239
85547-03-1 / 4-[4-(4-pentylcyclohexyl)cyclohexyl]benzonitrile
Basic Information
CAS
85547-03-1
Multi CAS
No
Molecular Formula
C24H35N
Molecular Weight
337.500000
Exact Mass
337.276950
InChI
InChI=1S/C24H35N/c1-2-3-4-5-19-6-10-21(11-7-19)23-14-16-24(17-15-23)22-12-8-20(18-25)9-13-22/h8-9,12-13,19,21,23-24H,2-7,10-11,14-17H2,1H3
InChIKey
NYIIMCUQDTTYJB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.71
Rotatable bonds
6
H-bond acceptors
1
Molar refractivity
105.45
TPSA
23.79
LogP / Solubility
WLOGP
7.22
MLOGP
6.37
XLogP3
9
Consensus LogP
7.53
Log S (ESOL)
-6.26
Class (ESOL)
Insoluble
Log S (Ali)
-7.54
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.57
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
0.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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