Chemoinformaics analysis of QUERCETIN-3-O-BETA-D-RUTINOSIDE


Molecular Weight 610.521 nRot 6
Heavy Atom Molecular Weight 580.281 nRig 30
Exact Molecular Weight 610.153 nRing 5
Solubility: LogS -3.928 nHRing 3
Solubility: LogP -0.763 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 4.783
Natural Product Likeliness 2.015
NR-PPAR-gamma 0.953
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.978
HIA 0.925
CACO-2 -6.336
MDCK 0.0000297
BBB 0.111
PPB 0.838114
VDSS 0.754
FU 0.208656
CYP1A2-inh 0.013
CYP1A2-sub 0.026
CYP2c19-inh 0.011
CYP2c19-sub 0.05
CYP2c9-inh 0.002
CYP2c9-sub 0.246
CYP2d6-inh 0.007
CYP2d6-sub 0.155
CYP3a4-inh 0.013
CYP3a4-sub 0.003
CL 1.349
T12 0.524
hERG 0.017
Ames 0.805
ROA 0.05
SkinSen 0.036
Carcinogencity 0.064
EI 0.01
Respiratory 0.015
NR-Aromatase 0.914
Antiviral Yes
Prediction 0.82405