CAS RN: 76025-60-0
4-Pentylphenyl-4′-trans-propylcyclohexylcarboxylate
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.20260112 | 1g | Out of stock | Inquiry |
- Product code: starshine_CAS76025-60-0
- Purity/Analytical Methods: >99.0%
76025-60-0 / (4-pentylphenyl) 4-propylcyclohexane-1-carboxylate
Basic Information
CAS
76025-60-0
Multi CAS
No
Molecular Formula
C21H32O2
Molecular Weight
316.500000
Exact Mass
316.240230
InChI
InChI=1S/C21H32O2/c1-3-5-6-8-18-11-15-20(16-12-18)23-21(22)19-13-9-17(7-4-2)10-14-19/h11-12,15-17,19H,3-10,13-14H2,1-2H3
InChIKey
ASFHPAUFWGSVGY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
8
H-bond acceptors
2
Molar refractivity
95.66
TPSA
26.3
LogP / Solubility
WLOGP
5.93
MLOGP
5.23
XLogP3
7.5
Consensus LogP
6.22
Log S (ESOL)
-5.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.6
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.44
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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