Chemoinformaics analysis of 3,7-di-O-methylQuercetin


Molecular Weight 330.292 nRot 3
Heavy Atom Molecular Weight 316.18 nRig 18
Exact Molecular Weight 330.074 nRing 3
Solubility: LogS -3.716 nHRing 1
Solubility: LogP 3.028 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 0.633
Synth 2.414
Natural Product Likeliness 1.341
NR-PPAR-gamma 0.958
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.667
Pgp-sub 0.004
HIA 0.022
CACO-2 -4.942
MDCK 0.0000124
BBB 0.007
PPB 0.936254
VDSS 0.689
FU 0.102676
CYP1A2-inh 0.957
CYP1A2-sub 0.918
CYP2c19-inh 0.234
CYP2c19-sub 0.06
CYP2c9-inh 0.663
CYP2c9-sub 0.889
CYP2d6-inh 0.533
CYP2d6-sub 0.742
CYP3a4-inh 0.381
CYP3a4-sub 0.135
CL 7.292
T12 0.888
hERG 0.027
Ames 0.675
ROA 0.113
SkinSen 0.746
Carcinogencity 0.05
EI 0.925
Respiratory 0.175
NR-Aromatase 0.879
Antiviral Yes
Prediction 0.859939