Chemoinformaics analysis of QUERCETIN 3,7-DIRHAMNOSIDE


Molecular Weight 594.522 nRot 5
Heavy Atom Molecular Weight 564.282 nRig 30
Exact Molecular Weight 594.158 nRing 5
Solubility: LogS -4.269 nHRing 3
Solubility: LogP -0.286 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 72 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 42 No. of Aromatic Carbocycles 2
nHetero 15 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 15 No. of Arom Bond 17
nHA 15 APOL 77.1238
nHD 9 BPOL 39.6442
QED 0.161
Synth 4.748
Natural Product Likeliness 1.645
NR-PPAR-gamma 0.959
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.989
HIA 0.822
CACO-2 -6.295
MDCK 0.0000581
BBB 0.078
PPB 0.80994
VDSS 0.738
FU 0.150416
CYP1A2-inh 0.022
CYP1A2-sub 0.037
CYP2c19-inh 0.009
CYP2c19-sub 0.061
CYP2c9-inh 0.001
CYP2c9-sub 0.262
CYP2d6-inh 0.011
CYP2d6-sub 0.171
CYP3a4-inh 0.006
CYP3a4-sub 0.006
CL 1.858
T12 0.387
hERG 0.007
Ames 0.815
ROA 0.04
SkinSen 0.021
Carcinogencity 0.708
EI 0.007
Respiratory 0.025
NR-Aromatase 0.925
Antiviral Yes
Prediction 0.800194