Chemoinformaics analysis of 6,7-DIHYDROXY-2-(3,4,5-TRIMETHOXYPHENYL)CHROMEN-4-ONE


Molecular Weight 344.319 nRot 4
Heavy Atom Molecular Weight 328.191 nRig 18
Exact Molecular Weight 344.09 nRing 3
Solubility: LogS -3.719 nHRing 1
Solubility: LogP 2.917 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 7 APOL 46.3427
nHD 2 BPOL 23.8633
QED 0.702
Synth 2.321
Natural Product Likeliness 0.859
NR-PPAR-gamma 0.641
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.215
Pgp-sub 0.085
HIA 0.029
CACO-2 -4.849
MDCK 0.0000204
BBB 0.013
PPB 0.865035
VDSS 0.725
FU 0.175263
CYP1A2-inh 0.792
CYP1A2-sub 0.965
CYP2c19-inh 0.203
CYP2c19-sub 0.125
CYP2c9-inh 0.427
CYP2c9-sub 0.814
CYP2d6-inh 0.143
CYP2d6-sub 0.903
CYP3a4-inh 0.568
CYP3a4-sub 0.319
CL 7.585
T12 0.835
hERG 0.097
Ames 0.299
ROA 0.102
SkinSen 0.907
Carcinogencity 0.031
EI 0.741
Respiratory 0.411
NR-Aromatase 0.849
Antiviral Yes
Prediction 0.81412