CAS RN: 83864-69-1
Angeloylgomisin O
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS83864-69-1
- Purity/Analytical Methods: >99.0%
83864-69-1 / (3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) 2-methylbut-2-enoate
Basic Information
CAS
83864-69-1
Multi CAS
Yes
Molecular Formula
C28H34O8
Molecular Weight
498.600000
Exact Mass
498.225368
InChI
InChI=1S/C28H34O8/c1-9-14(2)28(29)36-23-16(4)15(3)10-17-11-20-25(35-13-34-20)26(32-7)21(17)22-18(23)12-19(30-5)24(31-6)27(22)33-8/h9,11-12,15-16,23H,10,13H2,1-8H3/b14-9-/t15-,16-,23+/m0/s1
InChIKey
PLKFSXFJGNZAER-XXDSNBTQSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
12
Fraction Csp3
0.46
Rotatable bonds
6
H-bond acceptors
8
Molar refractivity
134.5
TPSA
81.68
LogP / Solubility
WLOGP
5.5
MLOGP
4.87
XLogP3
5.8
Consensus LogP
5.39
Log S (ESOL)
-6.24
Class (ESOL)
Insoluble
Log S (Ali)
-7.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.18
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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