Chemoinformaics analysis of 2-(3,4-DIMETHOXYPHENYL)-7-HYDROXY-4H-CHROMEN-4-ONE


Molecular Weight 298.294 nRot 3
Heavy Atom Molecular Weight 284.182 nRig 18
Exact Molecular Weight 298.084 nRing 3
Solubility: LogS -3.867 nHRing 1
Solubility: LogP 3.289 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 5 No. of Arom Bond 17
nHA 5 APOL 41.7351
nHD 1 BPOL 20.1209
QED 0.804
Synth 2.02
Natural Product Likeliness 0.705
NR-PPAR-gamma 0.022
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.026
Pgp-sub 0.756
HIA 0.009
CACO-2 -4.642
MDCK 0.0000228
BBB 0.038
PPB 0.92402
VDSS 0.631
FU 0.0845655
CYP1A2-inh 0.954
CYP1A2-sub 0.955
CYP2c19-inh 0.86
CYP2c19-sub 0.187
CYP2c9-inh 0.508
CYP2c9-sub 0.922
CYP2d6-inh 0.596
CYP2d6-sub 0.94
CYP3a4-inh 0.858
CYP3a4-sub 0.392
CL 7.252
T12 0.651
hERG 0.098
Ames 0.531
ROA 0.075
SkinSen 0.677
Carcinogencity 0.381
EI 0.694
Respiratory 0.522
NR-Aromatase 0.874
Antiviral Yes
Prediction 0.846455