Chemoinformaics analysis of QUERCETIN-3-O-RUTINOSIDE-7-O-GLUCOSIDE


Molecular Weight 772.662 nRot 9
Heavy Atom Molecular Weight 732.342 nRig 36
Exact Molecular Weight 772.206 nRing 6
Solubility: LogS -2.8 nHRing 4
Solubility: LogP -2.109 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 94 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 54 No. of Aromatic Carbocycles 2
nHetero 21 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 3
No. of Carbon atom 33 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 21 No. of Arom Bond 17
nHA 21 APOL 98.6237
nHD 13 BPOL 53.1483
QED 0.092
Synth 5.394
Natural Product Likeliness 1.727
NR-PPAR-gamma 0.939
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.993
HIA 0.986
CACO-2 -6.409
MDCK 0.000194361
BBB 0.346
PPB 0.726069
VDSS 0.578
FU 0.258583
CYP1A2-inh 0.003
CYP1A2-sub 0.009
CYP2c19-inh 0.003
CYP2c19-sub 0.051
CYP2c9-inh 0
CYP2c9-sub 0.144
CYP2d6-inh 0.001
CYP2d6-sub 0.13
CYP3a4-inh 0.002
CYP3a4-sub 0
CL 1.162
T12 0.336
hERG 0.01
Ames 0.519
ROA 0.026
SkinSen 0.008
Carcinogencity 0.186
EI 0.005
Respiratory 0.005
NR-Aromatase 0.882
Antiviral Yes
Prediction 0.764033