![CAS 63440-94-8 3,8,15,20,27,32-Hexaoxatetracyclo[32.2.2.210,13.222,25]dotetraconta-1(3 molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/63440-94-8.gif)
CAS RN: 63440-94-8
3,8,15,20,27,32-Hexaoxatetracyclo[32.2.2.210,13.222,25]dotetraconta-1(3
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS63440-94-8
- Purity/Analytical Methods: >99.0%
63440-94-8 / 3,8,15,20,27,32-hexaoxatetracyclo[32.2.2.210,13.222,25]dotetraconta-1(37),10,12,22(40),23,25(39),34(38),35,41-nonaene-2,9,14,21,26,33-hexone
Basic Information
CAS
63440-94-8
Multi CAS
No
Molecular Formula
C36H36O12
Molecular Weight
660.700000
Exact Mass
660.220677
InChI
InChI=1S/C36H36O12/c37-31-25-7-9-27(10-8-25)33(39)45-21-3-4-23-47-35(41)29-15-17-30(18-16-29)36(42)48-24-6-5-22-46-34(40)28-13-11-26(12-14-28)32(38)44-20-2-1-19-43-31/h7-18H,1-6,19-24H2
InChIKey
HRNLXZWSSMMFMP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
48
Aromatic heavy atom count
18
Fraction Csp3
0.33
H-bond acceptors
12
Molar refractivity
168.72
TPSA
157.8
LogP / Solubility
WLOGP
5.38
MLOGP
4.79
XLogP3
6.3
Consensus LogP
5.49
Log S (ESOL)
-7.6
Class (ESOL)
Insoluble
Log S (Ali)
-8.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.42
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)
-2.93
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
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