Chemoinformaics analysis of 5,7-DIHYDROXY-6-METHOXY-3-(4-METHOXYPHENYL)CHROMEN-4-ONE


Molecular Weight 314.293 nRot 3
Heavy Atom Molecular Weight 300.181 nRig 18
Exact Molecular Weight 314.079 nRing 3
Solubility: LogS -3.624 nHRing 1
Solubility: LogP 2.935 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 6 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 6 No. of Arom Bond 17
nHA 6 APOL 42.5371
nHD 2 BPOL 20.1209
QED 0.772
Synth 2.326
Natural Product Likeliness 1.195
NR-PPAR-gamma 0.956
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.226
Pgp-sub 0.045
HIA 0.008
CACO-2 -4.833
MDCK 0.0000154
BBB 0.013
PPB 0.954875
VDSS 0.487
FU 0.0813686
CYP1A2-inh 0.949
CYP1A2-sub 0.905
CYP2c19-inh 0.806
CYP2c19-sub 0.066
CYP2c9-inh 0.859
CYP2c9-sub 0.907
CYP2d6-inh 0.681
CYP2d6-sub 0.874
CYP3a4-inh 0.511
CYP3a4-sub 0.2
CL 3.001
T12 0.641
hERG 0.057
Ames 0.16
ROA 0.372
SkinSen 0.865
Carcinogencity 0.179
EI 0.862
Respiratory 0.249
NR-Aromatase 0.548
Antiviral Yes
Prediction 0.778101