Chemoinformaics analysis of Quercetin-3-glucoside


Molecular Weight 463.371 nRot 4
Heavy Atom Molecular Weight 444.219 nRig 24
Exact Molecular Weight 463.088 nRing 4
Solubility: LogS -4.033 nHRing 2
Solubility: LogP 0.225 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 33 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 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 12 No. of Arom Bond 17
nHA 12 APOL 57.3631
nHD 7 BPOL 26.0049
QED 0.229
Synth 4.008
Natural Product Likeliness 2.16
NR-PPAR-gamma 0.618
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.012
Pgp-sub 0.268
HIA 0.515
CACO-2 -6.265
MDCK 0.00000822
BBB 0.016
PPB 0.894878
VDSS 0.834
FU 0.133961
CYP1A2-inh 0.252
CYP1A2-sub 0.042
CYP2c19-inh 0.021
CYP2c19-sub 0.046
CYP2c9-inh 0.057
CYP2c9-sub 0.283
CYP2d6-inh 0.135
CYP2d6-sub 0.165
CYP3a4-inh 0.083
CYP3a4-sub 0.01
CL 5.504
T12 0.917
hERG 0.193
Ames 0.828
ROA 0.036
SkinSen 0.868
Carcinogencity 0.034
EI 0.694
Respiratory 0.024
NR-Aromatase 0.795
Antiviral Yes
Prediction 0.858535