Chemoinformaics analysis of Iriflophenone Tri-O-Galloylglucoside


Molecular Weight 712.569 nRot 8
Heavy Atom Molecular Weight 684.345 nRig 33
Exact Molecular Weight 712.128 nRing 5
Solubility: LogS -2.827 nHRing 1
Solubility: LogP 2.191 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 79 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 51 No. of Aromatic Carbocycles 4
nHetero 18 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 1
No. of Carbon atom 33 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 18 No. of Arom Bond 24
nHA 18 APOL 88.2162
nHD 12 BPOL 35.9018
QED 0.069
Synth 4.568
Natural Product Likeliness 1.317
NR-PPAR-gamma 0.85
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.033
Pgp-sub 0.001
HIA 0.979
CACO-2 -6.897
MDCK 0.0000044
BBB 0.002
PPB 0.915586
VDSS 0.374
FU 0.0959702
CYP1A2-inh 0.124
CYP1A2-sub 0.011
CYP2c19-inh 0.023
CYP2c19-sub 0.023
CYP2c9-inh 0.504
CYP2c9-sub 0.055
CYP2d6-inh 0.003
CYP2d6-sub 0.101
CYP3a4-inh 0.058
CYP3a4-sub 0.008
CL 10.057
T12 0.942
hERG 0.072
Ames 0.209
ROA 0.004
SkinSen 0.951
Carcinogencity 0.029
EI 0.902
Respiratory 0.003
NR-Aromatase 0.766
Antiviral Yes
Prediction 0.822026