CAS RN: 71-63-6
Digitoxin
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock1 grade group
- Product code: ICTD0542
- Purity/Analytical Methods: >97.0%(HPLC)
71-63-6 / 3-[3-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-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
Basic Information
CAS
71-63-6
Multi CAS
Yes
Molecular Formula
C41H64O13
Molecular Weight
764.900000
Exact Mass
764.434692
InChI
InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3
InChIKey
WDJUZGPOPHTGOT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
54
Fraction Csp3
0.93
Rotatable bonds
7
H-bond acceptors
13
H-bond donors
5
Molar refractivity
191.22
TPSA
182.83
LogP / Solubility
WLOGP
3.25
MLOGP
2.93
XLogP3
2.3
Consensus LogP
2.83
Log S (ESOL)
-6.17
Class (ESOL)
Insoluble
Log S (Ali)
-8.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.17
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)
-5.08
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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