Chemoinformaics analysis of Phloretin-2- O-xylosyl glucoside


Molecular Weight 540.565 nRot 9
Heavy Atom Molecular Weight 508.309 nRig 25
Exact Molecular Weight 540.2 nRing 4
Solubility: LogS -3.969 nHRing 1
Solubility: LogP 3.341 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 71 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 39 No. of Aromatic Carbocycles 3
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 1
No. of Carbon atom 29 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 10 No. of Arom Bond 18
nHA 10 APOL 77.7874
nHD 7 BPOL 36.4426
QED 0.198
Synth 4.174
Natural Product Likeliness 1.257
NR-PPAR-gamma 0.903
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.013
Pgp-sub 0.01
HIA 0.944
CACO-2 -6.043
MDCK 0.00000427
BBB 0.029
PPB 0.986161
VDSS 0.937
FU 0.0111389
CYP1A2-inh 0.515
CYP1A2-sub 0.091
CYP2c19-inh 0.268
CYP2c19-sub 0.061
CYP2c9-inh 0.545
CYP2c9-sub 0.744
CYP2d6-inh 0.935
CYP2d6-sub 0.795
CYP3a4-inh 0.604
CYP3a4-sub 0.178
CL 12.576
T12 0.437
hERG 0.088
Ames 0.817
ROA 0.061
SkinSen 0.7
Carcinogencity 0.886
EI 0.018
Respiratory 0.038
NR-Aromatase 0.912
Antiviral Yes
Prediction 0.865694