Chemoinformaics analysis of Quercetin-3,5-diglucoside


Molecular Weight 626.52 nRot 7
Heavy Atom Molecular Weight 596.28 nRig 30
Exact Molecular Weight 626.148 nRing 5
Solubility: LogS -3.333 nHRing 3
Solubility: LogP -1.68 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 0.116
Synth 4.795
Natural Product Likeliness 1.729
NR-PPAR-gamma 0.696
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.979
HIA 0.942
CACO-2 -6.446
MDCK 0.000113827
BBB 0.377
PPB 0.759128
VDSS 0.775
FU 0.276307
CYP1A2-inh 0.014
CYP1A2-sub 0.012
CYP2c19-inh 0.004
CYP2c19-sub 0.052
CYP2c9-inh 0
CYP2c9-sub 0.154
CYP2d6-inh 0.001
CYP2d6-sub 0.151
CYP3a4-inh 0.008
CYP3a4-sub 0.001
CL 1.507
T12 0.571
hERG 0.018
Ames 0.655
ROA 0.046
SkinSen 0.016
Carcinogencity 0.058
EI 0.006
Respiratory 0.007
NR-Aromatase 0.831
Antiviral Yes
Prediction 0.805722