Chemoinformaics analysis of Epicatechin-3-O-gallate


Molecular Weight 442.376 nRot 3
Heavy Atom Molecular Weight 424.232 nRig 24
Exact Molecular Weight 442.09 nRing 4
Solubility: LogS -4.013 nHRing 1
Solubility: LogP 2.374 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 32 No. of Aromatic Carbocycles 3
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 10 No. of Arom Bond 18
nHA 10 APOL 56.7623
nHD 7 BPOL 22.3977
QED 0.235
Synth 3.608
Natural Product Likeliness 1.842
NR-PPAR-gamma 0.155
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.021
Pgp-sub 0.001
HIA 0.618
CACO-2 -6.538
MDCK 0.00000512
BBB 0.008
PPB 0.917338
VDSS 0.466
FU 0.0523191
CYP1A2-inh 0.463
CYP1A2-sub 0.082
CYP2c19-inh 0.06
CYP2c19-sub 0.037
CYP2c9-inh 0.631
CYP2c9-sub 0.403
CYP2d6-inh 0.047
CYP2d6-sub 0.205
CYP3a4-inh 0.14
CYP3a4-sub 0.101
CL 15.966
T12 0.93
hERG 0.069
Ames 0.419
ROA 0.102
SkinSen 0.96
Carcinogencity 0.071
EI 0.935
Respiratory 0.023
NR-Aromatase 0.379
Antiviral Yes
Prediction 0.881416