Chemoinformaics analysis of PODOCARPUSFLAVONE A


Molecular Weight 552.491 nRot 4
Heavy Atom Molecular Weight 532.331 nRig 36
Exact Molecular Weight 552.106 nRing 6
Solubility: LogS -4.444 nHRing 2
Solubility: LogP 6.332 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 6
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 61 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 41 No. of Aromatic Carbocycles 4
nHetero 10 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 31 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 32
No. of Oxygen atom 10 No. of Arom Bond 34
nHA 10 APOL 73.1259
nHD 5 BPOL 27.0081
QED 0.19
Synth 2.989
Natural Product Likeliness 1.116
NR-PPAR-gamma 0.982
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.087
Pgp-sub 0.049
HIA 0.534
CACO-2 -5.199
MDCK 0.00000941
BBB 0.001
PPB 0.964674
VDSS 0.471
FU 0.0515156
CYP1A2-inh 0.879
CYP1A2-sub 0.194
CYP2c19-inh 0.751
CYP2c19-sub 0.039
CYP2c9-inh 0.568
CYP2c9-sub 0.928
CYP2d6-inh 0.084
CYP2d6-sub 0.859
CYP3a4-inh 0.19
CYP3a4-sub 0.078
CL 3.659
T12 0.286
hERG 0.061
Ames 0.252
ROA 0.061
SkinSen 0.848
Carcinogencity 0.039
EI 0.885
Respiratory 0.058
NR-Aromatase 0.975
Antiviral Yes
Prediction 0.643278