Chemoinformaics analysis of QUERCETIN-3-GLUCOSYL-(1-3)-RHAMNOSYL-(1-6)-GALACTOSIDE


Molecular Weight 772.662 nRot 9
Heavy Atom Molecular Weight 732.342 nRig 36
Exact Molecular Weight 772.206 nRing 6
Solubility: LogS -2.299 nHRing 4
Solubility: LogP -2.007 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 94 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 54 No. of Aromatic Carbocycles 2
nHetero 21 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 3
No. of Carbon atom 33 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 21 No. of Arom Bond 17
nHA 21 APOL 98.6237
nHD 13 BPOL 53.1483
QED 0.093
Synth 5.418
Natural Product Likeliness 1.92
NR-PPAR-gamma 0.939
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.986
HIA 0.992
CACO-2 -6.432
MDCK 0.000132723
BBB 0.257
PPB 0.791668
VDSS 0.579
FU 0.287531
CYP1A2-inh 0.002
CYP1A2-sub 0.009
CYP2c19-inh 0.005
CYP2c19-sub 0.045
CYP2c9-inh 0
CYP2c9-sub 0.182
CYP2d6-inh 0
CYP2d6-sub 0.129
CYP3a4-inh 0.005
CYP3a4-sub 0.001
CL 0.905
T12 0.412
hERG 0.015
Ames 0.589
ROA 0.034
SkinSen 0.015
Carcinogencity 0.049
EI 0.005
Respiratory 0.006
NR-Aromatase 0.903
Antiviral Yes
Prediction 0.793101