Chemoinformaics analysis of 4-Hydroxy-6, 3, 5-Triprenylisoflavonone


Molecular Weight 458.598 nRot 7
Heavy Atom Molecular Weight 424.326 nRig 21
Exact Molecular Weight 458.246 nRing 3
Solubility: LogS -4.243 nHRing 1
Solubility: LogP 8.057 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 68 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 75.979
nHD 1 BPOL 37.581
QED 0.286
Synth 3.159
Natural Product Likeliness 0.99
NR-PPAR-gamma 0.973
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.997
Pgp-sub 0.055
HIA 0.008
CACO-2 -4.816
MDCK 0.0000176
BBB 0.007
PPB 0.872582
VDSS 3.084
FU 0.122087
CYP1A2-inh 0.609
CYP1A2-sub 0.165
CYP2c19-inh 0.884
CYP2c19-sub 0.068
CYP2c9-inh 0.879
CYP2c9-sub 0.925
CYP2d6-inh 0.166
CYP2d6-sub 0.543
CYP3a4-inh 0.184
CYP3a4-sub 0.095
CL 8.762
T12 0.043
hERG 0.033
Ames 0.007
ROA 0.256
SkinSen 0.661
Carcinogencity 0.056
EI 0.082
Respiratory 0.126
NR-Aromatase 0.704
Antiviral Yes
Prediction 0.881083