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CAS 84375-46-2 Adoxosidic acid molecular structure lightbox
CAS RN: 84375-46-2

Adoxosidic acid

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  • Product code: starshine_CAS84375-46-2
  • Purity/Analytical Methods: >99.0%
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84375-46-2 / 7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

Standard CAS: 84375-46-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
84375-46-2
Multi CAS
Yes
Molecular Formula
C16H24O10
Molecular Weight
376.360000
Exact Mass
376.136947
InChI
InChI=1S/C16H24O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h5-7,9-13,15-21H,1-4H2,(H,22,23)/t6-,7-,9-,10-,11-,12+,13-,15+,16+/m1/s1
InChIKey
XJOPDXRZTFGTIW-PKUPRILXSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
0.81
Rotatable bonds
5
H-bond acceptors
9
H-bond donors
6
Molar refractivity
82.23
TPSA
166.14

LogP / Solubility

WLOGP
-2.24
MLOGP
-1.95
XLogP3
-1.8
Consensus LogP
-2
Log S (ESOL)
-0.43
Class (ESOL)
Very soluble
Log S (Ali)
-1.03
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.85
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-6.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7

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