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CAS 20194-41-6 (-)-Epicatechin-pentaacetate molecular structure lightbox
CAS RN: 20194-41-6

(-)-Epicatechin-pentaacetate

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Batchno.20260128 1mg Out of stock Inquiry
  • Product code: starshine_CAS20194-41-6
  • Purity/Analytical Methods: >99.0%
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20194-41-6 / [(2R,3R)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate

Standard CAS: 20194-41-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20194-41-6
Multi CAS
No
Molecular Formula
C25H24O11
Molecular Weight
500.400000
Exact Mass
500.131862
SMILES
CC(=O)O[C@@H]1CC2=C(C=C(C=C2OC(=O)C)OC(=O)C)O[C@@H]1C3=CC(=C(C=C3)OC(=O)C)OC(=O)C
InChI
InChI=1S/C25H24O11/c1-12(26)31-18-9-21(33-14(3)28)19-11-24(35-16(5)30)25(36-22(19)10-18)17-6-7-20(32-13(2)27)23(8-17)34-15(4)29/h6-10,24-25H,11H2,1-5H3/t24-,25-/m1/s1
InChIKey
BKYWAYNSDFXIPL-JWQCQUIFSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
6
H-bond acceptors
11
Molar refractivity
120.75
TPSA
140.73

LogP / Solubility

WLOGP
3
MLOGP
2.67
XLogP3
2.4
Consensus LogP
2.69
Log S (ESOL)
-4.68
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.12
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.65

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
5

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