CAS RN: 471-95-4
Bufotalin
Product Availability
Choose a grade to view its available package options.
6 package records6 with current stock2 grade groups
- Product code: ICTB6325
- Purity/Analytical Methods: >98.0%(HPLC)
471-95-4 / [(3S,5R,10S,13R,14S,16S,17R)-3,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
Basic Information
CAS
471-95-4
Multi CAS
Yes
Molecular Formula
C26H36O6
Molecular Weight
444.600000
Exact Mass
444.251189
InChI
InChI=1S/C26H36O6/c1-15(27)32-21-13-26(30)20-6-5-17-12-18(28)8-10-24(17,2)19(20)9-11-25(26,3)23(21)16-4-7-22(29)31-14-16/h4,7,14,17-21,23,28,30H,5-6,8-13H2,1-3H3/t17-,18+,19?,20?,21+,23+,24+,25-,26+/m1/s1
InChIKey
VOZHMAYHYHEWBW-JNUCAMJOSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
6
Fraction Csp3
0.77
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
2
Molar refractivity
117.85
TPSA
96.97
LogP / Solubility
WLOGP
3.78
MLOGP
3.36
XLogP3
2.5
Consensus LogP
3.21
Log S (ESOL)
-4.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.93
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8
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