Chemoinformaics analysis of PUERARIA-GLYCOSIDE-2


Molecular Weight 548.497 nRot 5
Heavy Atom Molecular Weight 520.273 nRig 30
Exact Molecular Weight 548.153 nRing 5
Solubility: LogS -3.866 nHRing 3
Solubility: LogP -1.091 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 67 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 39 No. of Aromatic Carbocycles 2
nHetero 13 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 2
No. of Carbon atom 26 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 13 No. of Arom Bond 17
nHA 13 APOL 72.5162
nHD 8 BPOL 35.9018
QED 0.189
Synth 4.609
Natural Product Likeliness 1.856
NR-PPAR-gamma 0.916
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.957
HIA 0.973
CACO-2 -6.295
MDCK 0.0000331
BBB 0.228
PPB 0.821077
VDSS 0.655
FU 0.238359
CYP1A2-inh 0.008
CYP1A2-sub 0.022
CYP2c19-inh 0.018
CYP2c19-sub 0.055
CYP2c9-inh 0.002
CYP2c9-sub 0.485
CYP2d6-inh 0.007
CYP2d6-sub 0.147
CYP3a4-inh 0.013
CYP3a4-sub 0.006
CL 1.295
T12 0.266
hERG 0.018
Ames 0.52
ROA 0.468
SkinSen 0.035
Carcinogencity 0.551
EI 0.009
Respiratory 0.015
NR-Aromatase 0.923
Antiviral Yes
Prediction 0.945717