Chemoinformaics analysis of 1,4,6-tri-o-galloyl-beta-4c-1-glucopyranose


Molecular Weight 636.471 nRot 7
Heavy Atom Molecular Weight 612.279 nRig 27
Exact Molecular Weight 636.096 nRing 4
Solubility: LogS -2.525 nHRing 1
Solubility: LogP 1.26 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 4.313
Natural Product Likeliness 1.103
NR-PPAR-gamma 0.499
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.088
Pgp-sub 0.007
HIA 0.966
CACO-2 -6.956
MDCK 0.0000164
BBB 0.024
PPB 0.855226
VDSS 0.496
FU 0.194422
CYP1A2-inh 0.531
CYP1A2-sub 0.01
CYP2c19-inh 0.018
CYP2c19-sub 0.024
CYP2c9-inh 0.437
CYP2c9-sub 0.035
CYP2d6-inh 0.005
CYP2d6-sub 0.083
CYP3a4-inh 0.025
CYP3a4-sub 0.003
CL 10.589
T12 0.971
hERG 0.285
Ames 0.093
ROA 0
SkinSen 0.968
Carcinogencity 0.012
EI 0.927
Respiratory 0.005
NR-Aromatase 0.479
Antiviral Yes
Prediction 0.737167