CAS RN: 56092-82-1
IONOMYCIN CALCIUM SALT
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- Product code: starshine_CAS56092-82-1
- Purity/Analytical Methods: >99.0%
56092-82-1 / calcium (4R,6S,8S,12R,14R,18R,19R,20S,21S)-19,21-dihydroxy-22-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4,6,8,12,14,18,20-heptamethyl-11-oxido-9-oxodocosa-10,16-dienoate
Basic Information
CAS
56092-82-1
Multi CAS
Yes
Molecular Formula
C41H70CAO9
Molecular Weight
747.100000
Exact Mass
746.464575
InChI
InChI=1S/C41H72O9.Ca/c1-25(21-29(5)34(43)24-35(44)30(6)22-27(3)20-26(2)14-15-38(46)47)12-11-13-28(4)39(48)31(7)36(45)23-33-16-18-41(10,49-33)37-17-19-40(9,50-37)32(8)42;/h11,13,24-33,36-37,39,42-43,45,48H,12,14-23H2,1-10H3,(H,46,47);/q;+2/p-2/b13-11+,34-24-;/t25-,26-,27+,28-,29-,30+,31+,32-,33+,36+,37-,39-,40+,41+;/m1./s1
InChIKey
WKRWUYKLUMMAKG-WYGBAUISSA-L
Computed Properties
Structural Parameters
Heavy atom count
51
Fraction Csp3
0.85
Rotatable bonds
22
H-bond acceptors
9
H-bond donors
3
Molar refractivity
198.18
TPSA
159.41
LogP / Solubility
WLOGP
4.89
MLOGP
4.37
XLogP3
4.89
Consensus LogP
4.72
Log S (ESOL)
-6.1
Class (ESOL)
Insoluble
Log S (Ali)
-9.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.21
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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