Chemoinformaics analysis of Quercetin-3-O-?-Lrhamnosyl-(1 ? 2)-?-galactoside


Molecular Weight 610.521 nRot 6
Heavy Atom Molecular Weight 580.281 nRig 30
Exact Molecular Weight 610.153 nRing 5
Solubility: LogS -3.917 nHRing 3
Solubility: LogP -0.644 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 73 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 43 No. of Aromatic Carbocycles 2
nHetero 16 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 16 No. of Arom Bond 17
nHA 16 APOL 77.9258
nHD 10 BPOL 39.6442
QED 0.14
Synth 4.777
Natural Product Likeliness 2.238
NR-PPAR-gamma 0.943
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.966
HIA 0.932
CACO-2 -6.349
MDCK 0.0000425
BBB 0.13
PPB 0.833497
VDSS 0.749
FU 0.200944
CYP1A2-inh 0.013
CYP1A2-sub 0.024
CYP2c19-inh 0.009
CYP2c19-sub 0.05
CYP2c9-inh 0.002
CYP2c9-sub 0.177
CYP2d6-inh 0.005
CYP2d6-sub 0.153
CYP3a4-inh 0.017
CYP3a4-sub 0.005
CL 1.465
T12 0.589
hERG 0.01
Ames 0.787
ROA 0.061
SkinSen 0.033
Carcinogencity 0.063
EI 0.007
Respiratory 0.015
NR-Aromatase 0.923
Antiviral Yes
Prediction 0.795319