CAS RN: 76-78-8
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260516 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS76-78-8
- Purity/Analytical Methods: >99.0%
76-78-8 / 4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione
Basic Information
CAS
76-78-8
Multi CAS
Yes
Molecular Formula
C22H28O6
Molecular Weight
388.500000
Exact Mass
388.188589
InChI
InChI=1S/C22H28O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15,19H,8-9H2,1-6H3
InChIKey
IOSXSVZRTUWBHC-UHFFFAOYSA-N
Physical Properties
Melting Point
221 - 222 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
28
Fraction Csp3
0.68
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
99.78
TPSA
78.9
LogP / Solubility
WLOGP
2.82
MLOGP
2.5
XLogP3
2.4
Consensus LogP
2.57
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.76
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5
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