Chemoinformaics analysis of Quercetin-3, 4-O-diglucoside


Molecular Weight 626.52 nRot 7
Heavy Atom Molecular Weight 596.28 nRig 30
Exact Molecular Weight 626.148 nRing 5
Solubility: LogS -3.738 nHRing 3
Solubility: LogP -1.445 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 74 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 44 No. of Aromatic Carbocycles 2
nHetero 17 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 17 No. of Arom Bond 17
nHA 17 APOL 78.7278
nHD 11 BPOL 39.6442
QED 0.124
Synth 4.775
Natural Product Likeliness 1.643
NR-PPAR-gamma 0.679
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.982
HIA 0.946
CACO-2 -6.427
MDCK 0.0000979
BBB 0.314
PPB 0.774171
VDSS 0.711
FU 0.230672
CYP1A2-inh 0.016
CYP1A2-sub 0.014
CYP2c19-inh 0.004
CYP2c19-sub 0.052
CYP2c9-inh 0
CYP2c9-sub 0.158
CYP2d6-inh 0.002
CYP2d6-sub 0.147
CYP3a4-inh 0.009
CYP3a4-sub 0.002
CL 1.403
T12 0.51
hERG 0.026
Ames 0.664
ROA 0.043
SkinSen 0.015
Carcinogencity 0.04
EI 0.006
Respiratory 0.008
NR-Aromatase 0.81
Antiviral Yes
Prediction 0.828963