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CAS 4562-36-1 GITOXIN molecular structure lightbox
CAS RN: 4562-36-1

GITOXIN

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  • Product code: starshine_CAS4562-36-1
  • Purity/Analytical Methods: >99.0%
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4562-36-1 / 3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Standard CAS: 4562-36-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4562-36-1
Multi CAS
Yes
Molecular Formula
C41H64O14
Molecular Weight
780.900000
Exact Mass
780.429607
InChI
InChI=1S/C41H64O14/c1-19-36(47)27(42)14-33(50-19)54-38-21(3)52-34(16-29(38)44)55-37-20(2)51-32(15-28(37)43)53-24-8-10-39(4)23(13-24)6-7-26-25(39)9-11-40(5)35(22-12-31(46)49-18-22)30(45)17-41(26,40)48/h12,19-21,23-30,32-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25+,26-,27+,28+,29+,30+,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1
InChIKey
LKRDZKPBAOKJBT-CNPIRKNPSA-N

Computed Properties

Structural Parameters

Heavy atom count
55
Fraction Csp3
0.93
Rotatable bonds
7
H-bond acceptors
14
H-bond donors
6
Molar refractivity
192.61
TPSA
203.06

LogP / Solubility

WLOGP
2.22
MLOGP
2.02
XLogP3
1.5
Consensus LogP
1.91
Log S (ESOL)
-5.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.42
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
No
Log Kp (skin permeation)
-5.91

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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