Chemoinformaics analysis of Quercetin-3,3´-Dimethyl Ether


Molecular Weight 330.292 nRot 3
Heavy Atom Molecular Weight 316.18 nRig 18
Exact Molecular Weight 330.074 nRing 3
Solubility: LogS -3.73 nHRing 1
Solubility: LogP 2.805 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 2.411
Natural Product Likeliness 1.462
NR-PPAR-gamma 0.947
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.035
Pgp-sub 0.024
HIA 0.028
CACO-2 -4.893
MDCK 0.0000121
BBB 0.007
PPB 0.936408
VDSS 0.759
FU 0.105068
CYP1A2-inh 0.961
CYP1A2-sub 0.929
CYP2c19-inh 0.338
CYP2c19-sub 0.059
CYP2c9-inh 0.683
CYP2c9-sub 0.911
CYP2d6-inh 0.624
CYP2d6-sub 0.743
CYP3a4-inh 0.626
CYP3a4-sub 0.141
CL 7.421
T12 0.908
hERG 0.028
Ames 0.613
ROA 0.091
SkinSen 0.508
Carcinogencity 0.039
EI 0.914
Respiratory 0.192
NR-Aromatase 0.886
Antiviral Yes
Prediction 0.859939