Chemoinformaics analysis of 5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-6,8-DIMETHOXYCHROMEN-4-ONE


Molecular Weight 330.292 nRot 3
Heavy Atom Molecular Weight 316.18 nRig 18
Exact Molecular Weight 330.074 nRing 3
Solubility: LogS -3.792 nHRing 1
Solubility: LogP 2.925 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 7 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 7 No. of Arom Bond 17
nHA 7 APOL 43.3391
nHD 3 BPOL 20.1209
QED 0.677
Synth 2.532
Natural Product Likeliness 1.425
NR-PPAR-gamma 0.952
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.962
Pgp-sub 0.002
HIA 0.046
CACO-2 -4.896
MDCK 0.0000145
BBB 0.004
PPB 0.929427
VDSS 0.688
FU 0.136589
CYP1A2-inh 0.897
CYP1A2-sub 0.934
CYP2c19-inh 0.22
CYP2c19-sub 0.067
CYP2c9-inh 0.775
CYP2c9-sub 0.854
CYP2d6-inh 0.393
CYP2d6-sub 0.305
CYP3a4-inh 0.348
CYP3a4-sub 0.166
CL 2.92
T12 0.864
hERG 0.141
Ames 0.495
ROA 0.212
SkinSen 0.701
Carcinogencity 0.25
EI 0.729
Respiratory 0.095
NR-Aromatase 0.907
Antiviral Yes
Prediction 0.769765