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CAS 99217-75-1 Mulberrofuran G pentaacetate molecular structure lightbox
CAS RN: 99217-75-1

Mulberrofuran G pentaacetate

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  • Product code: starshine_CAS99217-75-1
  • Purity/Analytical Methods: >99.0%
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99217-75-1 / [2-[(1S,9R,13R,21S)-7,17-diacetyloxy-1-(2,4-diacetyloxyphenyl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,10,14(19),15,17-heptaen-5-yl]-1-benzofuran-6-yl] acetate

Standard CAS: 99217-75-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
99217-75-1
Multi CAS
Yes
Molecular Formula
C44H36O13
Molecular Weight
772.700000
Exact Mass
772.215591
InChI
InChI=1S/C44H36O13/c1-21-13-33-32-11-9-30(51-23(3)46)19-38(32)56-44(35-12-10-31(52-24(4)47)20-39(35)53-25(5)48)43(33)34(14-21)42-40(54-26(6)49)16-28(17-41(42)57-44)36-15-27-7-8-29(50-22(2)45)18-37(27)55-36/h7-12,14-20,33-34,43H,13H2,1-6H3
InChIKey
PZJAGFOPTXHQNJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
57
Aromatic heavy atom count
27
Fraction Csp3
0.25
Rotatable bonds
7
H-bond acceptors
13
Molar refractivity
201.36
TPSA
163.1

LogP / Solubility

WLOGP
8.2
MLOGP
7.28
XLogP3
6.5
Consensus LogP
7.33
Log S (ESOL)
-9.68
Class (ESOL)
Insoluble
Log S (Ali)
-11.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.33
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)
-1.61

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
8.5

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