CAS RN: 1314801-34-7
5,6-Bis(octyloxy)benzo-2,1,3-oxadiazole
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.20250720 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1314801-34-7
- Purity/Analytical Methods: >99.0%
1314801-34-7 / 5,6-dioctoxy-2,1,3-benzoxadiazole
Basic Information
CAS
1314801-34-7
Multi CAS
No
Molecular Formula
C22H36N2O3
Molecular Weight
376.500000
Exact Mass
376.272593
SMILES
CCCCCCCCOC1=CC2=NON=C2C=C1OCCCCCCCC
InChI
InChI=1S/C22H36N2O3/c1-3-5-7-9-11-13-15-25-21-17-19-20(24-27-23-19)18-22(21)26-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3
InChIKey
BVHGFOJOMOBBKV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
9
Fraction Csp3
0.73
Rotatable bonds
16
H-bond acceptors
5
Molar refractivity
109.55
TPSA
57.38
LogP / Solubility
WLOGP
6.7
MLOGP
5.92
XLogP3
8
Consensus LogP
6.87
Log S (ESOL)
-5.59
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.49
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.59
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)
-0.26
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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