CAS RN: 36519-25-2
NEOSOLANIOL
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS36519-25-2
- Purity/Analytical Methods: >99.0%
36519-25-2 / [(1R,2S,4R,9S,10S,11R,12R)-11-acetyloxy-4,10-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
Basic Information
CAS
36519-25-2
Multi CAS
Yes
Molecular Formula
C19H26O8
Molecular Weight
382.400000
Exact Mass
382.162768
InChI
InChI=1S/C19H26O8/c1-9-5-13-18(6-12(9)22,7-24-10(2)20)17(4)15(26-11(3)21)14(23)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3/t12-,13+,14+,15+,16+,17+,18+,19-/m0/s1
InChIKey
TVZHDVCTOCZDNE-WVJYZQHISA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Fraction Csp3
0.79
Rotatable bonds
3
H-bond acceptors
8
H-bond donors
2
Molar refractivity
90.46
TPSA
114.82
LogP / Solubility
WLOGP
0.1
MLOGP
0.11
XLogP3
-0.9
Consensus LogP
-0.23
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.76
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
Class (SILICOS-IT)
Moderately 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
No
Log Kp (skin permeation)
-4.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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