Chemoinformaics analysis of Robustone And 4-O-Methylalpinum Isoflavone


Molecular Weight 350.37 nRot 2
Heavy Atom Molecular Weight 332.226 nRig 23
Exact Molecular Weight 350.115 nRing 4
Solubility: LogS -3.331 nHRing 2
Solubility: LogP 4.848 No. of Aliphatic Rings 1
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 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 5 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 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 5 No. of Arom Bond 17
nHA 5 APOL 51.0823
nHD 1 BPOL 24.1337
QED 0.744
Synth 2.729
Natural Product Likeliness 1.987
NR-PPAR-gamma 0.98
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.992
Pgp-sub 0
HIA 0.012
CACO-2 -4.681
MDCK 0.00002
BBB 0.017
PPB 0.991962
VDSS 0.45
FU 0.0239496
CYP1A2-inh 0.893
CYP1A2-sub 0.787
CYP2c19-inh 0.931
CYP2c19-sub 0.074
CYP2c9-inh 0.91
CYP2c9-sub 0.932
CYP2d6-inh 0.819
CYP2d6-sub 0.882
CYP3a4-inh 0.663
CYP3a4-sub 0.202
CL 1.723
T12 0.167
hERG 0.1
Ames 0.083
ROA 0.874
SkinSen 0.558
Carcinogencity 0.815
EI 0.108
Respiratory 0.801
NR-Aromatase 0.79
Antiviral Yes
Prediction 0.897504