Chemoinformaics analysis of Lupinisoflavone N


Molecular Weight 472.49 nRot 5
Heavy Atom Molecular Weight 444.266 nRig 22
Exact Molecular Weight 472.173 nRing 4
Solubility: LogS -3.222 nHRing 2
Solubility: LogP 2.737 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 62 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 2
nHetero 9 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 9 No. of Arom Bond 17
nHA 9 APOL 67.6382
nHD 6 BPOL 32.4298
QED 0.327
Synth 4.127
Natural Product Likeliness 2.387
NR-PPAR-gamma 0.958
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.016
Pgp-sub 0.902
HIA 0.298
CACO-2 -5.605
MDCK 0.00000661
BBB 0.009
PPB 0.95937
VDSS 0.406
FU 0.0412313
CYP1A2-inh 0.075
CYP1A2-sub 0.09
CYP2c19-inh 0.018
CYP2c19-sub 0.059
CYP2c9-inh 0.214
CYP2c9-sub 0.582
CYP2d6-inh 0.336
CYP2d6-sub 0.185
CYP3a4-inh 0.058
CYP3a4-sub 0.119
CL 4.807
T12 0.617
hERG 0.017
Ames 0.084
ROA 0.431
SkinSen 0.544
Carcinogencity 0.048
EI 0.052
Respiratory 0.014
NR-Aromatase 0.862
Antiviral Yes
Prediction 0.783861