Chemoinformaics analysis of QUERCETIN-3-O-RHAMNODIGLUCOSIDE


Molecular Weight 772.662 nRot 9
Heavy Atom Molecular Weight 732.342 nRig 36
Exact Molecular Weight 772.206 nRing 6
Solubility: LogS -2.341 nHRing 4
Solubility: LogP -2.126 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 5.416
Natural Product Likeliness 1.604
NR-PPAR-gamma 0.952
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.989
HIA 0.992
CACO-2 -6.412
MDCK 0.000103391
BBB 0.222
PPB 0.793444
VDSS 0.584
FU 0.285153
CYP1A2-inh 0.002
CYP1A2-sub 0.01
CYP2c19-inh 0.006
CYP2c19-sub 0.045
CYP2c9-inh 0
CYP2c9-sub 0.214
CYP2d6-inh 0.001
CYP2d6-sub 0.124
CYP3a4-inh 0.004
CYP3a4-sub 0
CL 0.802
T12 0.405
hERG 0.023
Ames 0.599
ROA 0.036
SkinSen 0.017
Carcinogencity 0.054
EI 0.006
Respiratory 0.005
NR-Aromatase 0.887
Antiviral Yes
Prediction 0.782761