Chemoinformaics analysis of Quercetin-7-o-rutinoside


Molecular Weight 610.521 nRot 6
Heavy Atom Molecular Weight 580.281 nRig 30
Exact Molecular Weight 610.153 nRing 5
Solubility: LogS -3.19 nHRing 3
Solubility: LogP 0.043 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 73 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 43 No. of Aromatic Carbocycles 2
nHetero 16 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 16 No. of Arom Bond 17
nHA 16 APOL 77.9258
nHD 10 BPOL 39.6442
QED 0.14
Synth 4.79
Natural Product Likeliness 1.963
NR-PPAR-gamma 0.604
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.005
Pgp-sub 0.998
HIA 0.885
CACO-2 -6.546
MDCK 0.0000213
BBB 0.036
PPB 0.897355
VDSS 0.711
FU 0.122419
CYP1A2-inh 0.125
CYP1A2-sub 0.037
CYP2c19-inh 0.035
CYP2c19-sub 0.049
CYP2c9-inh 0.021
CYP2c9-sub 0.075
CYP2d6-inh 0.054
CYP2d6-sub 0.12
CYP3a4-inh 0.03
CYP3a4-sub 0.003
CL 1.382
T12 0.703
hERG 0.246
Ames 0.859
ROA 0.032
SkinSen 0.922
Carcinogencity 0.126
EI 0.513
Respiratory 0.031
NR-Aromatase 0.87
Antiviral Yes
Prediction 0.748811