Chemoinformaics analysis of Quercetin 3-rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside


Molecular Weight 756.663 nRot 8
Heavy Atom Molecular Weight 716.343 nRig 36
Exact Molecular Weight 756.211 nRing 6
Solubility: LogS -3.195 nHRing 4
Solubility: LogP -1.387 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 93 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 53 No. of Aromatic Carbocycles 2
nHetero 20 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 20 No. of Arom Bond 17
nHA 20 APOL 97.8217
nHD 12 BPOL 53.1483
QED 0.103
Synth 5.397
Natural Product Likeliness 1.9
NR-PPAR-gamma 0.959
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.99
HIA 0.981
CACO-2 -6.376
MDCK 0.000102455
BBB 0.144
PPB 0.804385
VDSS 0.614
FU 0.259333
CYP1A2-inh 0.002
CYP1A2-sub 0.017
CYP2c19-inh 0.007
CYP2c19-sub 0.05
CYP2c9-inh 0
CYP2c9-sub 0.292
CYP2d6-inh 0.001
CYP2d6-sub 0.138
CYP3a4-inh 0.005
CYP3a4-sub 0.001
CL 0.726
T12 0.383
hERG 0.008
Ames 0.668
ROA 0.036
SkinSen 0.017
Carcinogencity 0.076
EI 0.005
Respiratory 0.009
NR-Aromatase 0.918
Antiviral Yes
Prediction 0.780055