Chemoinformaics analysis of Quercetin 3-O-beta-D-2-glucosyl-rutinoside


Molecular Weight 772.662 nRot 9
Heavy Atom Molecular Weight 732.342 nRig 36
Exact Molecular Weight 772.206 nRing 6
Solubility: LogS -2.338 nHRing 4
Solubility: LogP -1.996 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 0.093
Synth 5.411
Natural Product Likeliness 1.982
NR-PPAR-gamma 0.942
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.986
HIA 0.993
CACO-2 -6.429
MDCK 0.000132075
BBB 0.256
PPB 0.791442
VDSS 0.582
FU 0.28275
CYP1A2-inh 0.002
CYP1A2-sub 0.009
CYP2c19-inh 0.005
CYP2c19-sub 0.045
CYP2c9-inh 0
CYP2c9-sub 0.147
CYP2d6-inh 0
CYP2d6-sub 0.123
CYP3a4-inh 0.004
CYP3a4-sub 0.001
CL 0.787
T12 0.447
hERG 0.015
Ames 0.566
ROA 0.037
SkinSen 0.014
Carcinogencity 0.053
EI 0.004
Respiratory 0.005
NR-Aromatase 0.898
Antiviral Yes
Prediction 0.771189