Chemoinformaics analysis of QUERCETIN-3-GLUCURONIDE


Molecular Weight 478.362 nRot 4
Heavy Atom Molecular Weight 460.218 nRig 25
Exact Molecular Weight 478.075 nRing 4
Solubility: LogS -4.074 nHRing 2
Solubility: LogP 0.468 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 2
nHetero 13 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 13 No. of Arom Bond 17
nHA 12 APOL 57.4983
nHD 8 BPOL 25.0017
QED 0.238
Synth 4.092
Natural Product Likeliness 1.991
NR-PPAR-gamma 0.94
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.381
HIA 0.723
CACO-2 -6.558
MDCK 0.0000136
BBB 0.018
PPB 0.891508
VDSS 0.715
FU 0.117039
CYP1A2-inh 0.052
CYP1A2-sub 0.021
CYP2c19-inh 0.021
CYP2c19-sub 0.037
CYP2c9-inh 0.015
CYP2c9-sub 0.197
CYP2d6-inh 0.018
CYP2d6-sub 0.126
CYP3a4-inh 0.034
CYP3a4-sub 0.002
CL 1.374
T12 0.926
hERG 0.016
Ames 0.381
ROA 0.049
SkinSen 0.045
Carcinogencity 0.041
EI 0.014
Respiratory 0.021
NR-Aromatase 0.777
Antiviral Yes
Prediction 0.844232