Chemoinformaics analysis of  Licoisoflavone-C


Molecular Weight 354.358 nRot 3
Heavy Atom Molecular Weight 336.214 nRig 19
Exact Molecular Weight 354.11 nRing 3
Solubility: LogS -3.189 nHRing 1
Solubility: LogP 4.547 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 2.875
Natural Product Likeliness 2.064
NR-PPAR-gamma 0.978
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.013
Pgp-sub 0.659
HIA 0.01
CACO-2 -4.94
MDCK 0.00000889
BBB 0.004
PPB 0.968453
VDSS 0.598
FU 0.0354853
CYP1A2-inh 0.918
CYP1A2-sub 0.174
CYP2c19-inh 0.763
CYP2c19-sub 0.049
CYP2c9-inh 0.812
CYP2c9-sub 0.856
CYP2d6-inh 0.873
CYP2d6-sub 0.351
CYP3a4-inh 0.275
CYP3a4-sub 0.076
CL 8.418
T12 0.831
hERG 0.027
Ames 0.128
ROA 0.364
SkinSen 0.94
Carcinogencity 0.091
EI 0.905
Respiratory 0.085
NR-Aromatase 0.847
Antiviral Yes
Prediction 0.865869