Chemoinformaics analysis of Quercetin-3-Methyl Ether


Molecular Weight 478.406 nRot 5
Heavy Atom Molecular Weight 456.23 nRig 24
Exact Molecular Weight 478.111 nRing 4
Solubility: LogS -3.955 nHRing 2
Solubility: LogP 0.141 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 12 No. of Arom Bond 17
nHA 12 APOL 61.0334
nHD 7 BPOL 29.8826
QED 0.254
Synth 4.006
Natural Product Likeliness 2.049
NR-PPAR-gamma 0.876
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0.928
HIA 0.756
CACO-2 -6.192
MDCK 0.0000192
BBB 0.091
PPB 0.845641
VDSS 0.959
FU 0.150642
CYP1A2-inh 0.054
CYP1A2-sub 0.086
CYP2c19-inh 0.014
CYP2c19-sub 0.057
CYP2c9-inh 0.009
CYP2c9-sub 0.393
CYP2d6-inh 0.06
CYP2d6-sub 0.194
CYP3a4-inh 0.084
CYP3a4-sub 0.019
CL 4.836
T12 0.764
hERG 0.02
Ames 0.786
ROA 0.046
SkinSen 0.044
Carcinogencity 0.038
EI 0.016
Respiratory 0.028
NR-Aromatase 0.885
Antiviral Yes
Prediction 0.964562