Chemoinformaics analysis of 1,2,3-TRI-O-GALLOYL-BETA-4C1-GLUCOSE


Molecular Weight 636.471 nRot 7
Heavy Atom Molecular Weight 612.279 nRig 27
Exact Molecular Weight 636.096 nRing 4
Solubility: LogS -2.643 nHRing 1
Solubility: LogP 0.789 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 69 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 45 No. of Aromatic Carbocycles 3
nHetero 18 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 27 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 18 No. of Arom Bond 18
nHA 18 APOL 75.529
nHD 11 BPOL 33.625
QED 0.09
Synth 4.296
Natural Product Likeliness 1.079
NR-PPAR-gamma 0.664
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.033
Pgp-sub 0.002
HIA 0.995
CACO-2 -6.889
MDCK 0.0000148
BBB 0.014
PPB 0.847291
VDSS 0.508
FU 0.179345
CYP1A2-inh 0.243
CYP1A2-sub 0.01
CYP2c19-inh 0.009
CYP2c19-sub 0.024
CYP2c9-inh 0.134
CYP2c9-sub 0.029
CYP2d6-inh 0.01
CYP2d6-sub 0.089
CYP3a4-inh 0.036
CYP3a4-sub 0.005
CL 10.25
T12 0.969
hERG 0.03
Ames 0.063
ROA 0.002
SkinSen 0.945
Carcinogencity 0.012
EI 0.901
Respiratory 0.003
NR-Aromatase 0.604
Antiviral Yes
Prediction 0.737167