Chemoinformaics analysis of QUERCETIN-3-DIGLUCOSIDE


Molecular Weight 626.52 nRot 7
Heavy Atom Molecular Weight 596.28 nRig 30
Exact Molecular Weight 626.148 nRing 5
Solubility: LogS -3.303 nHRing 3
Solubility: LogP -1.367 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 74 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 44 No. of Aromatic Carbocycles 2
nHetero 17 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 17 No. of Arom Bond 17
nHA 17 APOL 78.7278
nHD 11 BPOL 39.6442
QED 0.119
Synth 4.79
Natural Product Likeliness 1.978
NR-PPAR-gamma 0.858
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.95
HIA 0.968
CACO-2 -6.412
MDCK 0.0000708
BBB 0.232
PPB 0.811323
VDSS 0.733
FU 0.238076
CYP1A2-inh 0.01
CYP1A2-sub 0.013
CYP2c19-inh 0.006
CYP2c19-sub 0.047
CYP2c9-inh 0.001
CYP2c9-sub 0.144
CYP2d6-inh 0.002
CYP2d6-sub 0.149
CYP3a4-inh 0.019
CYP3a4-sub 0.002
CL 1.444
T12 0.668
hERG 0.016
Ames 0.727
ROA 0.058
SkinSen 0.03
Carcinogencity 0.04
EI 0.006
Respiratory 0.01
NR-Aromatase 0.9
Antiviral Yes
Prediction 0.828963