Chemoinformaics analysis of Epicatechin-3-glucoside


Molecular Weight 452.412 nRot 4
Heavy Atom Molecular Weight 428.22 nRig 23
Exact Molecular Weight 452.132 nRing 4
Solubility: LogS -3.044 nHRing 2
Solubility: LogP -0.634 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 11 No. of Arom Bond 12
nHA 11 APOL 59.895
nHD 8 BPOL 29.285
QED 0.276
Synth 4.3
Natural Product Likeliness 2.416
NR-PPAR-gamma 0.677
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.104
HIA 0.932
CACO-2 -6.464
MDCK 0.000011
BBB 0.271
PPB 0.8314
VDSS 0.648
FU 0.1867
CYP1A2-inh 0.011
CYP1A2-sub 0.04
CYP2c19-inh 0.015
CYP2c19-sub 0.059
CYP2c9-inh 0.004
CYP2c9-sub 0.515
CYP2d6-inh 0.016
CYP2d6-sub 0.221
CYP3a4-inh 0.041
CYP3a4-sub 0.062
CL 5.782
T12 0.675
hERG 0.014
Ames 0.526
ROA 0.187
SkinSen 0.743
Carcinogencity 0.073
EI 0.029
Respiratory 0.028
NR-Aromatase 0.848
Antiviral Yes
Prediction 0.772514