Chemoinformaics analysis of 5,6,7-TRIHYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)CHROMEN-4-ONE


Molecular Weight 316.265 nRot 2
Heavy Atom Molecular Weight 304.169 nRig 18
Exact Molecular Weight 316.058 nRing 3
Solubility: LogS -3.609 nHRing 1
Solubility: LogP 2.711 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 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 40.3355
nHD 4 BPOL 16.3785
QED 0.535
Synth 2.464
Natural Product Likeliness 1.395
NR-PPAR-gamma 0.969
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.017
Pgp-sub 0.719
HIA 0.165
CACO-2 -5.099
MDCK 0.00000978
BBB 0.002
PPB 0.952248
VDSS 0.559
FU 0.115326
CYP1A2-inh 0.943
CYP1A2-sub 0.839
CYP2c19-inh 0.058
CYP2c19-sub 0.055
CYP2c9-inh 0.629
CYP2c9-sub 0.607
CYP2d6-inh 0.287
CYP2d6-sub 0.381
CYP3a4-inh 0.191
CYP3a4-sub 0.104
CL 6.038
T12 0.917
hERG 0.052
Ames 0.484
ROA 0.045
SkinSen 0.944
Carcinogencity 0.104
EI 0.92
Respiratory 0.182
NR-Aromatase 0.874
Antiviral Yes
Prediction 0.793801