Chemoinformaics analysis of Quercetin-3-D-xyloside


Molecular Weight 434.353 nRot 3
Heavy Atom Molecular Weight 416.209 nRig 30
Exact Molecular Weight 434.085 nRing 4
Solubility: LogS -3.799 nHRing 2
Solubility: LogP -0.365 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 11 No. of Arom Bond 17
nHA 11 APOL 54.2243
nHD 7 BPOL 24.1337
QED 0.149
Synth 4.711
Natural Product Likeliness 1.868
NR-PPAR-gamma 0.957
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.985
HIA 0.963
CACO-2 -6.284
MDCK 0.0000612
BBB 0.144
PPB 0.823246
VDSS 0.648
FU 0.154991
CYP1A2-inh 0.014
CYP1A2-sub 0.034
CYP2c19-inh 0.014
CYP2c19-sub 0.055
CYP2c9-inh 0.002
CYP2c9-sub 0.204
CYP2d6-inh 0.007
CYP2d6-sub 0.172
CYP3a4-inh 0.01
CYP3a4-sub 0.005
CL 1.347
T12 0.376
hERG 0.022
Ames 0.755
ROA 0.028
SkinSen 0.056
Carcinogencity 0.683
EI 0.01
Respiratory 0.032
NR-Aromatase 0.93
Antiviral Yes
Prediction 0.853929