Chemoinformaics analysis of (-)-epicatechin-3-O--glucopyranoside


Molecular Weight 452.412 nRot 4
Heavy Atom Molecular Weight 428.22 nRig 23
Exact Molecular Weight 452.132 nRing 4
Solubility: LogS -3.01 nHRing 2
Solubility: LogP -0.757 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 0.285
Synth 4.277
Natural Product Likeliness 2.534
NR-PPAR-gamma 0.581
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.497
HIA 0.846
CACO-2 -6.543
MDCK 0.0000181
BBB 0.464
PPB 0.815756
VDSS 0.745
FU 0.217219
CYP1A2-inh 0.016
CYP1A2-sub 0.041
CYP2c19-inh 0.008
CYP2c19-sub 0.069
CYP2c9-inh 0.001
CYP2c9-sub 0.594
CYP2d6-inh 0.018
CYP2d6-sub 0.227
CYP3a4-inh 0.019
CYP3a4-sub 0.045
CL 6.068
T12 0.461
hERG 0.019
Ames 0.331
ROA 0.133
SkinSen 0.124
Carcinogencity 0.083
EI 0.009
Respiratory 0.025
NR-Aromatase 0.655
Antiviral Yes
Prediction 0.736288