Chemoinformaics analysis of QUERCETIN-3-O-BETA-D-GLUCURONIDE


Molecular Weight 478.362 nRot 4
Heavy Atom Molecular Weight 460.218 nRig 25
Exact Molecular Weight 478.075 nRing 4
Solubility: LogS -4.075 nHRing 2
Solubility: LogP 0.447 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 0.223
Synth 4.073
Natural Product Likeliness 1.959
NR-PPAR-gamma 0.933
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.205
HIA 0.667
CACO-2 -6.486
MDCK 0.0000122
BBB 0.023
PPB 0.870231
VDSS 0.723
FU 0.1412
CYP1A2-inh 0.049
CYP1A2-sub 0.022
CYP2c19-inh 0.022
CYP2c19-sub 0.037
CYP2c9-inh 0.018
CYP2c9-sub 0.257
CYP2d6-inh 0.019
CYP2d6-sub 0.13
CYP3a4-inh 0.035
CYP3a4-sub 0.002
CL 1.889
T12 0.927
hERG 0.008
Ames 0.433
ROA 0.074
SkinSen 0.064
Carcinogencity 0.042
EI 0.025
Respiratory 0.024
NR-Aromatase 0.735
Antiviral Yes
Prediction 0.816682