Chemoinformaics analysis of 1,2,6-Trigalloylglucose


Molecular Weight 636.471 nRot 7
Heavy Atom Molecular Weight 612.279 nRig 27
Exact Molecular Weight 636.096 nRing 4
Solubility: LogS -2.638 nHRing 1
Solubility: LogP 1.217 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 4.311
Natural Product Likeliness 1.085
NR-PPAR-gamma 0.269
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.037
Pgp-sub 0.004
HIA 0.95
CACO-2 -6.953
MDCK 0.0000131
BBB 0.024
PPB 0.85729
VDSS 0.487
FU 0.186991
CYP1A2-inh 0.5
CYP1A2-sub 0.011
CYP2c19-inh 0.015
CYP2c19-sub 0.023
CYP2c9-inh 0.417
CYP2c9-sub 0.031
CYP2d6-inh 0.004
CYP2d6-sub 0.088
CYP3a4-inh 0.038
CYP3a4-sub 0.003
CL 12.374
T12 0.978
hERG 0.389
Ames 0.083
ROA 0
SkinSen 0.966
Carcinogencity 0.021
EI 0.937
Respiratory 0.003
NR-Aromatase 0.389
Antiviral Yes
Prediction 0.737167