CAS RN: 50802-52-3
4-Hexyloxyphenyl 4-Pentylbenzoate
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.20260506 | 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: ICTP0897
- Purity/Analytical Methods: >99.0%(GC)
50802-52-3 / (4-hexoxyphenyl) 4-pentylbenzoate
Basic Information
CAS
50802-52-3
Multi CAS
No
Molecular Formula
C24H32O3
Molecular Weight
368.500000
Exact Mass
368.235145
InChI
InChI=1S/C24H32O3/c1-3-5-7-9-19-26-22-15-17-23(18-16-22)27-24(25)21-13-11-20(12-14-21)10-8-6-4-2/h11-18H,3-10,19H2,1-2H3
InChIKey
QOSDDNTYRMLJLY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.46
Rotatable bonds
12
H-bond acceptors
3
Molar refractivity
110.71
TPSA
35.53
LogP / Solubility
WLOGP
6.6
MLOGP
5.83
XLogP3
8.1
Consensus LogP
6.84
Log S (ESOL)
-5.82
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.97
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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