Chemoinformaics analysis of 3,-dimethoxyflavone; Luteolin


Molecular Weight 314.293 nRot 3
Heavy Atom Molecular Weight 300.181 nRig 18
Exact Molecular Weight 314.079 nRing 3
Solubility: LogS -3.792 nHRing 1
Solubility: LogP 3.16 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 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 42.5371
nHD 2 BPOL 20.1209
QED 0.772
Synth 2.304
Natural Product Likeliness 1.306
NR-PPAR-gamma 0.895
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.009
Pgp-sub 0.956
HIA 0.032
CACO-2 -4.818
MDCK 0.000015
BBB 0.014
PPB 0.921302
VDSS 0.821
FU 0.107315
CYP1A2-inh 0.97
CYP1A2-sub 0.947
CYP2c19-inh 0.732
CYP2c19-sub 0.068
CYP2c9-inh 0.685
CYP2c9-sub 0.929
CYP2d6-inh 0.657
CYP2d6-sub 0.921
CYP3a4-inh 0.807
CYP3a4-sub 0.208
CL 7.5
T12 0.844
hERG 0.04
Ames 0.457
ROA 0.041
SkinSen 0.727
Carcinogencity 0.071
EI 0.918
Respiratory 0.523
NR-Aromatase 0.881
Antiviral Yes
Prediction 0.787448