Chemoinformaics analysis of quercetin 3-O-glucuronide


Molecular Weight 478.362 nRot 4
Heavy Atom Molecular Weight 460.218 nRig 20
Exact Molecular Weight 478.075 nRing 4
Solubility: LogS -3.275 nHRing 2
Solubility: LogP 0.975 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 0.239
Synth 3.87
Natural Product Likeliness 1.684
NR-PPAR-gamma 0.813
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.376
HIA 0.737
CACO-2 -6.262
MDCK 0.00000681
BBB 0.252
PPB 0.983734
VDSS 0.782
FU 0.0202346
CYP1A2-inh 0.191
CYP1A2-sub 0.031
CYP2c19-inh 0.027
CYP2c19-sub 0.058
CYP2c9-inh 0.008
CYP2c9-sub 0.467
CYP2d6-inh 0.122
CYP2d6-sub 0.243
CYP3a4-inh 0.198
CYP3a4-sub 0.042
CL 7.942
T12 0.56
hERG 0.054
Ames 0.817
ROA 0.361
SkinSen 0.833
Carcinogencity 0.735
EI 0.039
Respiratory 0.117
NR-Aromatase 0.837
Antiviral Yes
Prediction 0.816682