Chemoinformaics analysis of Allolicoisoflavone A


Molecular Weight 354.358 nRot 3
Heavy Atom Molecular Weight 336.214 nRig 19
Exact Molecular Weight 354.11 nRing 3
Solubility: LogS -3.342 nHRing 1
Solubility: LogP 4.37 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 6 APOL 50.2143
nHD 4 BPOL 20.6617
QED 0.533
Synth 2.908
Natural Product Likeliness 2.054
NR-PPAR-gamma 0.947
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.025
Pgp-sub 0.661
HIA 0.009
CACO-2 -4.916
MDCK 0.00000827
BBB 0.009
PPB 0.962823
VDSS 0.645
FU 0.0297631
CYP1A2-inh 0.946
CYP1A2-sub 0.166
CYP2c19-inh 0.773
CYP2c19-sub 0.047
CYP2c9-inh 0.816
CYP2c9-sub 0.871
CYP2d6-inh 0.907
CYP2d6-sub 0.437
CYP3a4-inh 0.47
CYP3a4-sub 0.08
CL 9.538
T12 0.827
hERG 0.045
Ames 0.19
ROA 0.228
SkinSen 0.931
Carcinogencity 0.06
EI 0.926
Respiratory 0.093
NR-Aromatase 0.819
Antiviral Yes
Prediction 0.88555