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CAS 18842-99-4 DEACETYLASPERULOSIDICACID molecular structure lightbox
CAS RN: 18842-99-4

DEACETYLASPERULOSIDICACID

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  • Product code: starshine_CAS18842-99-4
  • Purity/Analytical Methods: >99.0%
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18842-99-4 / (1S,4aS,5R,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

Standard CAS: 18842-99-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18842-99-4
Multi CAS
No
Molecular Formula
C16H22O11
Molecular Weight
390.340000
Exact Mass
390.116212
SMILES
C1=C([C@@H]2[C@H]([C@@H]1O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)CO
InChI
InChI=1S/C16H22O11/c17-2-5-1-7(19)10-6(14(23)24)4-25-15(9(5)10)27-16-13(22)12(21)11(20)8(3-18)26-16/h1,4,7-13,15-22H,2-3H2,(H,23,24)/t7-,8-,9-,10+,11-,12+,13-,15+,16+/m1/s1
InChIKey
ZVXWFPTVHBWJOU-AWQYILTISA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.69
Rotatable bonds
5
H-bond acceptors
10
H-bond donors
7
Molar refractivity
83.6
TPSA
186.37

LogP / Solubility

WLOGP
-3.35
MLOGP
-2.92
XLogP3
-3.8
Consensus LogP
-3.36
Log S (ESOL)
0.18
Class (ESOL)
Highly soluble
Log S (Ali)
-0.34
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.02
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)
-7.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

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