Chemoinformaics analysis of (+)-Gallocatechin


Molecular Weight 306.27 nRot 1
Heavy Atom Molecular Weight 292.158 nRig 17
Exact Molecular Weight 306.074 nRing 3
Solubility: LogS -2.596 nHRing 1
Solubility: LogP 0.9 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 39.9991
nHD 6 BPOL 15.7809
QED 0.437
Synth 3.521
Natural Product Likeliness 2.272
NR-PPAR-gamma 0.596
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.007
Pgp-sub 0.02
HIA 0.096
CACO-2 -6.362
MDCK 0.00000413
BBB 0.022
PPB 0.886131
VDSS 0.649
FU 0.138978
CYP1A2-inh 0.142
CYP1A2-sub 0.121
CYP2c19-inh 0.02
CYP2c19-sub 0.05
CYP2c9-inh 0.221
CYP2c9-sub 0.466
CYP2d6-inh 0.039
CYP2d6-sub 0.22
CYP3a4-inh 0.179
CYP3a4-sub 0.125
CL 16.047
T12 0.913
hERG 0.103
Ames 0.496
ROA 0.142
SkinSen 0.964
Carcinogencity 0.053
EI 0.909
Respiratory 0.086
NR-Aromatase 0.476
Antiviral Yes
Prediction 0.836236