Chemoinformaics analysis of Quercetin-3-O-Beta-L-Rhamnoside


Molecular Weight 448.38 nRot 3
Heavy Atom Molecular Weight 428.22 nRig 24
Exact Molecular Weight 448.101 nRing 4
Solubility: LogS -4.03 nHRing 2
Solubility: LogP 0.819 No. of Aliphatic Rings 1
Acid Count 0 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 32 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 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 11 No. of Arom Bond 17
nHA 11 APOL 57.2279
nHD 7 BPOL 26.1401
QED 0.276
Synth 4.008
Natural Product Likeliness 2.165
NR-PPAR-gamma 0.953
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.607
HIA 0.534
CACO-2 -6.142
MDCK 0.00000655
BBB 0.012
PPB 0.895246
VDSS 0.839
FU 0.110999
CYP1A2-inh 0.098
CYP1A2-sub 0.064
CYP2c19-inh 0.019
CYP2c19-sub 0.05
CYP2c9-inh 0.043
CYP2c9-sub 0.5
CYP2d6-inh 0.141
CYP2d6-sub 0.194
CYP3a4-inh 0.075
CYP3a4-sub 0.018
CL 6.373
T12 0.8
hERG 0.011
Ames 0.82
ROA 0.094
SkinSen 0.181
Carcinogencity 0.068
EI 0.173
Respiratory 0.041
NR-Aromatase 0.917
Antiviral Yes
Prediction 0.85892