Free release
admin

product 

HOME product Text
(2R,3R)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxychroman-3-yl 3,4,5-trihydroxybenzoate

(2R,3R)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxychroman-3-yl 3,4,5-trihydroxybenzoate

CAS No. :1257-08-5MDL No. :MFCD00075936Formula :C22H18O10Boiling Point :-Linear Structure Formula :-InChI Key :LSHVYAFMT

Sales：Service@apichina.com
CAS No. :1257-08-5 Brand :Qitai
Formula :C22H18O10 M.W :442.37

Introduction

CAS No. :1257-08-5 MDL No. :MFCD00075936
Formula : C22H18O10 Boiling Point : -
Linear Structure Formula :- InChI Key :LSHVYAFMTMFKBA-TZIWHRDSSA-N
M.W : 442.37 Pubchem ID :107905
Synonyms :
ECG;(-)-Epicatechin 3-O-gallate;Epicatechin-3-O-gallate.;Epicatechin 3-gallate;(−)-Epicatechin-3-O-gallate;(−)-Epicatechin 3-gallate;(−)-ECG;Epicatechin gallate
Chemical Name :(2R,3R)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxychroman-3-yl 3,4,5-trihydroxybenzoate

Physicochemical Properties

Num. heavy atoms : 32
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.14
Num. rotatable bonds : 4
Num. H-bond acceptors : 10.0
Num. H-bond donors : 7.0
Molar Refractivity : 110.04
TPSA : 177.14 Ų

Pharmacokinetics

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) : -7.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.76
Log Po/w (XLOGP3) : 1.53
Log Po/w (WLOGP) : 2.2
Log Po/w (MLOGP) : 0.05
Log Po/w (SILICOS-IT) : 1.04
Consensus Log Po/w : 1.32

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.7
Solubility : 0.0885 mg/ml ; 0.0002 mol/l
Class : Soluble
Log S (Ali) : -4.86
Solubility : 0.00612 mg/ml ; 0.0000138 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.09
Solubility : 0.36 mg/ml ; 0.000815 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.16
Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Related View all