Chemoinformaics analysis of quercetin-3-o-glucoside-7-o-rhamnoside


Molecular Weight 354.311 nRot 3
Heavy Atom Molecular Weight 336.167 nRig 17
Exact Molecular Weight 354.095 nRing 3
Solubility: LogS -3.457 nHRing 2
Solubility: LogP 2.488 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 9 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 16 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 9 No. of Arom Bond 11
nHA 9 APOL 45.9403
nHD 5 BPOL 24.1337
QED 0.301
Synth 3.189
Natural Product Likeliness 1.714
NR-PPAR-gamma 0.934
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.008
Pgp-sub 0.017
HIA 0.054
CACO-2 -5.871
MDCK 0.00000569
BBB 0.01
PPB 0.922022
VDSS 0.649
FU 0.086922
CYP1A2-inh 0.495
CYP1A2-sub 0.128
CYP2c19-inh 0.022
CYP2c19-sub 0.042
CYP2c9-inh 0.158
CYP2c9-sub 0.298
CYP2d6-inh 0.029
CYP2d6-sub 0.204
CYP3a4-inh 0.089
CYP3a4-sub 0.037
CL 14.752
T12 0.937
hERG 0.153
Ames 0.432
ROA 0.033
SkinSen 0.954
Carcinogencity 0.04
EI 0.94
Respiratory 0.124
NR-Aromatase 0.914
Antiviral Yes
Prediction 0.684034