CAS RN: 97169-44-3
6-Epi-8-O-acetylharpagide
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS97169-44-3
- Purity/Analytical Methods: >99.0%
97169-44-3 / [4a,5-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate
Basic Information
CAS
97169-44-3
Multi CAS
Yes
Molecular Formula
C17H26O11
Molecular Weight
406.400000
Exact Mass
406.147512
InChI
InChI=1S/C17H26O11/c1-7(19)28-16(2)5-9(20)17(24)3-4-25-15(13(16)17)27-14-12(23)11(22)10(21)8(6-18)26-14/h3-4,8-15,18,20-24H,5-6H2,1-2H3/t8-,9+,10-,11+,12-,13-,14+,15+,16+,17-/m1/s1
InChIKey
CAFTUQNGDROXEZ-FPARNOHQSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Fraction Csp3
0.82
Rotatable bonds
4
H-bond acceptors
11
H-bond donors
6
Molar refractivity
88.1
TPSA
175.37
LogP / Solubility
WLOGP
-2.89
MLOGP
-2.52
XLogP3
-2.7
Consensus LogP
-2.7
Log S (ESOL)
-0.27
Class (ESOL)
Very soluble
Log S (Ali)
-0.8
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.38
Class (SILICOS-IT)
Very soluble
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)
-7.25
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7.5
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