Chemoinformaics analysis of quercetin 3-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 -3.742 nHRing 3
Solubility: LogP -0.038 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 0.347
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.005
Pgp-sub 0.997
HIA 0.876
CACO-2 -6.47
MDCK 0.0000192
BBB 0.041
PPB 0.871107
VDSS 0.701
FU 0.170244
CYP1A2-inh 0.121
CYP1A2-sub 0.041
CYP2c19-inh 0.035
CYP2c19-sub 0.048
CYP2c9-inh 0.018
CYP2c9-sub 0.139
CYP2d6-inh 0.056
CYP2d6-sub 0.129
CYP3a4-inh 0.039
CYP3a4-sub 0.003
CL 1.502
T12 0.728
hERG 0.227
Ames 0.851
ROA 0.053
SkinSen 0.929
Carcinogencity 0.055
EI 0.609
Respiratory 0.025
NR-Aromatase 0.851
Antiviral Yes
Prediction 0.82405