Chemoinformaics analysis of  Paeonidin-3-O-Beta-D-Glucoside


Molecular Weight 461.399 nRot 5
Heavy Atom Molecular Weight 440.231 nRig 24
Exact Molecular Weight 461.109 nRing 4
Solubility: LogS -3.957 nHRing 2
Solubility: LogP 0.179 No. of Aliphatic Rings 3
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 54 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 33 No. of Aromatic Carbocycles 1
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 11 No. of Arom Bond 16
nHA 11 APOL 59.5647
nHD 5 BPOL 29.7473
QED 0.301
Synth 4.116
Natural Product Likeliness 1.695
NR-PPAR-gamma 0.92
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0.961
HIA 0.788
CACO-2 -5.99
MDCK 0.0000407
BBB 0.191
PPB 0.794359
VDSS 0.792
FU 0.150956
CYP1A2-inh 0.053
CYP1A2-sub 0.08
CYP2c19-inh 0.014
CYP2c19-sub 0.061
CYP2c9-inh 0.008
CYP2c9-sub 0.219
CYP2d6-inh 0.033
CYP2d6-sub 0.265
CYP3a4-inh 0.043
CYP3a4-sub 0.038
CL 5.72
T12 0.559
hERG 0.016
Ames 0.727
ROA 0.043
SkinSen 0.02
Carcinogencity 0.161
EI 0.01
Respiratory 0.036
NR-Aromatase 0.876
Antiviral Yes
Prediction 0.839617