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CAS 136055-64-6 No molecular structure lightbox
CAS RN: 136055-64-6

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  • Product code: starshine_CAS136055-64-6
  • Purity/Analytical Methods: >99.0%
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136055-64-6 / [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Standard CAS: 136055-64-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136055-64-6
Multi CAS
No
Molecular Formula
C25H30O11
Molecular Weight
506.500000
Exact Mass
506.178812
SMILES
COC1=C(C=C(C=C1)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O)O)O
InChI
InChI=1S/C25H30O11/c1-32-18-7-4-15(11-17(18)28)9-10-34-25-23(31)22(30)24(20(13-26)35-25)36-21(29)8-5-14-3-6-16(27)19(12-14)33-2/h3-8,11-12,20,22-28,30-31H,9-10,13H2,1-2H3/b8-5+/t20-,22-,23-,24-,25-/m1/s1
InChIKey
ZSTDWUNTJMTTBI-PMTAATDPSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
10
H-bond acceptors
11
H-bond donors
5
Molar refractivity
125.65
TPSA
164.37

LogP / Solubility

WLOGP
0.74
MLOGP
0.69
XLogP3
1.2
Consensus LogP
0.88
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.77
Class (SILICOS-IT)
Slightly 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)
-5.29

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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