Chemoinformaics analysis of Quercetin-4 -O-?-D-pyranglucoside


Molecular Weight 464.379 nRot 4
Heavy Atom Molecular Weight 444.219 nRig 24
Exact Molecular Weight 464.095 nRing 4
Solubility: LogS -3.875 nHRing 2
Solubility: LogP -0.127 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 12 No. of Arom Bond 17
nHA 12 APOL 58.0299
nHD 8 BPOL 26.1401
QED 0.245
Synth 4.031
Natural Product Likeliness 2.129
NR-PPAR-gamma 0.928
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.768
HIA 0.786
CACO-2 -6.281
MDCK 0.0000124
BBB 0.023
PPB 0.889917
VDSS 0.9
FU 0.112046
CYP1A2-inh 0.076
CYP1A2-sub 0.038
CYP2c19-inh 0.012
CYP2c19-sub 0.047
CYP2c9-inh 0.012
CYP2c9-sub 0.212
CYP2d6-inh 0.051
CYP2d6-sub 0.166
CYP3a4-inh 0.084
CYP3a4-sub 0.01
CL 3.417
T12 0.801
hERG 0.045
Ames 0.796
ROA 0.046
SkinSen 0.098
Carcinogencity 0.044
EI 0.02
Respiratory 0.023
NR-Aromatase 0.908
Antiviral Yes
Prediction 0.930419