Chemoinformaics analysis of Quercetin And Hesperidin


Molecular Weight 610.565 nRot 7
Heavy Atom Molecular Weight 576.293 nRig 30
Exact Molecular Weight 610.19 nRing 5
Solubility: LogS -3.504 nHRing 3
Solubility: LogP -0.59 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 77 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 43 No. of Aromatic Carbocycles 2
nHetero 15 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 2
No. of Carbon atom 28 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 15 No. of Arom Bond 12
nHA 15 APOL 81.461
nHD 8 BPOL 45.393
QED 0.185
Synth 4.818
Natural Product Likeliness 1.945
NR-PPAR-gamma 0.958
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.994
HIA 0.953
CACO-2 -6.484
MDCK 0.000094
BBB 0.254
PPB 0.776403
VDSS 0.395
FU 0.205182
CYP1A2-inh 0.003
CYP1A2-sub 0.06
CYP2c19-inh 0.014
CYP2c19-sub 0.295
CYP2c9-inh 0.001
CYP2c9-sub 0.507
CYP2d6-inh 0.014
CYP2d6-sub 0.207
CYP3a4-inh 0.016
CYP3a4-sub 0.046
CL 1.489
T12 0.195
hERG 0.022
Ames 0.499
ROA 0.084
SkinSen 0.03
Carcinogencity 0.87
EI 0.008
Respiratory 0.06
NR-Aromatase 0.433
Antiviral Yes
Prediction 0.868875