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CAS 122413-01-8 Methyl paederosidate molecular structure lightbox
CAS RN: 122413-01-8

Methyl paederosidate

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  • Product code: starshine_CAS122413-01-8
  • Purity/Analytical Methods: >99.0%
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122413-01-8 / methyl (1S,4aS,5S,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

Standard CAS: 122413-01-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
122413-01-8
Multi CAS
No
Molecular Formula
C19H26O12S
Molecular Weight
478.500000
Exact Mass
478.114497
SMILES
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@H](C=C2COC(=O)SC)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C19H26O12S/c1-27-16(25)8-6-28-17(31-18-15(24)14(23)13(22)10(4-20)30-18)11-7(3-9(21)12(8)11)5-29-19(26)32-2/h3,6,9-15,17-18,20-24H,4-5H2,1-2H3/t9-,10+,11+,12-,13+,14-,15+,17-,18-/m0/s1
InChIKey
JNDNZIPLLDTLQK-DILZHRMZSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
0.68
Rotatable bonds
6
H-bond acceptors
13
H-bond donors
5
Molar refractivity
105.76
TPSA
181.44

LogP / Solubility

WLOGP
-1.75
MLOGP
-1.51
XLogP3
-1.9
Consensus LogP
-1.72
Log S (ESOL)
-1.31
Class (ESOL)
Soluble
Log S (Ali)
-2.22
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.04
Class (SILICOS-IT)
Moderately 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)
-6.88

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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