![CAS 558445-90-2 Perallyloxycucurbit[6]uril (AOCB[6]) potassiuM sulfate, 94+% molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/558445-90-2.gif)
CAS RN: 558445-90-2
Perallyloxycucurbit[6]uril (AOCB[6]) potassiuM sulfate, 94+%
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.20250406 | 25mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS558445-90-2
- Purity/Analytical Methods: >99.0%
558445-90-2 / Perallyloxycucurbit[6]uril (AOCB[6]) potassiuM sulfate, 94+%
Basic Information
CAS
558445-90-2
Multi CAS
Yes
Molecular Formula
C72H84N24O24
Molecular Weight
1669.600000
Exact Mass
1668.609030
InChI
InChI=1S/C72H84N24O24/c1-13-25-109-61-62(110-26-14-2)75-39-79-53(101)83-43-87-57(105)91-47-95-59(107)93-45-89-55(103)85-41-81-51(99)77(37-73(61)49(75)97)63(111-27-15-3)64(81,112-28-16-4)82-42-86-56(104)90(68(89,116-32-20-8)67(85,86)115-31-19-7)46-94-60(108)96(72(95,120-36-24-12)71(93,94)119-35-23-11)48-92-58(106)88(69(87,117-33-21-9)70(91,92)118-34-22-10)44-84-54(102)80(40-76(62)50(98)74(61)38-78(63)52(82)100)65(79,113-29-17-5)66(83,84)114-30-18-6/h13-24H,1-12,25-48H2
InChIKey
NAIIAKZLWGJQSS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
120
Fraction Csp3
0.5
Rotatable bonds
36
H-bond acceptors
24
Molar refractivity
393.85
TPSA
393.36
LogP / Solubility
WLOGP
0.7
MLOGP
0.79
XLogP3
-1.9
Consensus LogP
-0.14
Log S (ESOL)
-8.26
Class (ESOL)
Insoluble
Log S (Ali)
-13.76
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.41
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-12.41
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
10
