Chemoinformaics analysis of Lupinisoflavone L


Molecular Weight 436.46 nRot 2
Heavy Atom Molecular Weight 412.268 nRig 27
Exact Molecular Weight 436.152 nRing 5
Solubility: LogS -2.989 nHRing 3
Solubility: LogP 5.139 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 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 7 No. of Arom Bond 17
nHA 7 APOL 63.367
nHD 3 BPOL 30.153
QED 0.554
Synth 3.884
Natural Product Likeliness 2.809
NR-PPAR-gamma 0.976
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.736
Pgp-sub 0.001
HIA 0.048
CACO-2 -4.793
MDCK 0.0000183
BBB 0.009
PPB 0.996106
VDSS 0.377
FU 0.0224239
CYP1A2-inh 0.281
CYP1A2-sub 0.406
CYP2c19-inh 0.24
CYP2c19-sub 0.069
CYP2c9-inh 0.717
CYP2c9-sub 0.881
CYP2d6-inh 0.654
CYP2d6-sub 0.337
CYP3a4-inh 0.332
CYP3a4-sub 0.211
CL 1.611
T12 0.144
hERG 0.022
Ames 0.031
ROA 0.801
SkinSen 0.689
Carcinogencity 0.794
EI 0.046
Respiratory 0.184
NR-Aromatase 0.906
Antiviral Yes
Prediction 0.744751