Chemoinformaics analysis of 2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-6-METHOXYCHROMEN-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 -3.635 nHRing 1
Solubility: LogP 2.742 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 2.544
Natural Product Likeliness 1.557
NR-PPAR-gamma 0.964
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.011
Pgp-sub 0.581
HIA 0.067
CACO-2 -5.047
MDCK 0.0000107
BBB 0.002
PPB 0.949066
VDSS 0.538
FU 0.111946
CYP1A2-inh 0.956
CYP1A2-sub 0.82
CYP2c19-inh 0.073
CYP2c19-sub 0.053
CYP2c9-inh 0.615
CYP2c9-sub 0.719
CYP2d6-inh 0.362
CYP2d6-sub 0.323
CYP3a4-inh 0.267
CYP3a4-sub 0.104
CL 6.273
T12 0.904
hERG 0.116
Ames 0.542
ROA 0.051
SkinSen 0.939
Carcinogencity 0.08
EI 0.93
Respiratory 0.217
NR-Aromatase 0.879
Antiviral Yes
Prediction 0.793801