CAS RN: 279675-92-2
BENZOIC ACID, 4-HEPTYL-, 1,3,4-OXADIAZOLE-2,5-DIYLDI-4,1-PHENYLENE ESTER
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20251002 | 50mg / 250mg / 1g | Confirm by inquiry | Shanghai | 15 business days | Inquiry |
- Product code: starshine_CAS279675-92-2
- Purity/Analytical Methods: >99.0%
279675-92-2 / [4-[5-[4-(4-heptylbenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-heptylbenzoate
Basic Information
CAS
279675-92-2
Multi CAS
No
Molecular Formula
C42H46N2O5
Molecular Weight
658.800000
Exact Mass
658.340673
InChI
InChI=1S/C42H46N2O5/c1-3-5-7-9-11-13-31-15-19-35(20-16-31)41(45)47-37-27-23-33(24-28-37)39-43-44-40(49-39)34-25-29-38(30-26-34)48-42(46)36-21-17-32(18-22-36)14-12-10-8-6-4-2/h15-30H,3-14H2,1-2H3
InChIKey
YEHGFVANALXATC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
49
Aromatic heavy atom count
29
Fraction Csp3
0.33
Rotatable bonds
18
H-bond acceptors
7
Molar refractivity
192.9
TPSA
91.52
LogP / Solubility
WLOGP
10.87
MLOGP
9.62
XLogP3
12.9
Consensus LogP
11.13
Log S (ESOL)
-10.02
Class (ESOL)
Insoluble
Log S (Ali)
-12.81
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.12
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.98
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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