Chemoinformaics analysis of 3,6-di-O-galloyl-(alpha/beta)-4C1-glucopyranose


Molecular Weight 484.366 nRot 9
Heavy Atom Molecular Weight 464.206 nRig 15
Exact Molecular Weight 484.085 nRing 2
Solubility: LogS -1.42 nHRing 0
Solubility: LogP -0.102 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 2
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 14 No. of Arom Bond 12
nHA 14 APOL 57.9639
nHD 9 BPOL 26.1401
QED 0.146
Synth 3.949
Natural Product Likeliness 0.834
NR-PPAR-gamma 0.069
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.01
Pgp-sub 0.445
HIA 0.877
CACO-2 -6.671
MDCK 0.00000982
BBB 0.078
PPB 0.848183
VDSS 0.527
FU 0.136503
CYP1A2-inh 0.247
CYP1A2-sub 0.012
CYP2c19-inh 0.013
CYP2c19-sub 0.031
CYP2c9-inh 0.155
CYP2c9-sub 0.083
CYP2d6-inh 0.002
CYP2d6-sub 0.114
CYP3a4-inh 0.079
CYP3a4-sub 0.008
CL 11.257
T12 0.985
hERG 0.265
Ames 0.063
ROA 0.001
SkinSen 0.916
Carcinogencity 0.005
EI 0.901
Respiratory 0.015
NR-Aromatase 0.156
Antiviral Yes
Prediction 0.513514