Chemoinformaics analysis of 3, 8-Dimethoxy-4, 5, 7- Trihydroxyflavone


Molecular Weight 330.292 nRot 3
Heavy Atom Molecular Weight 316.18 nRig 18
Exact Molecular Weight 330.074 nRing 3
Solubility: LogS -3.831 nHRing 1
Solubility: LogP 2.76 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 7 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 7 No. of Arom Bond 17
nHA 7 APOL 43.3391
nHD 3 BPOL 20.1209
QED 0.677
Synth 2.51
Natural Product Likeliness 1.569
NR-PPAR-gamma 0.933
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.821
Pgp-sub 0.001
HIA 0.032
CACO-2 -4.897
MDCK 0.0000133
BBB 0.007
PPB 0.932661
VDSS 0.689
FU 0.110882
CYP1A2-inh 0.942
CYP1A2-sub 0.908
CYP2c19-inh 0.279
CYP2c19-sub 0.061
CYP2c9-inh 0.74
CYP2c9-sub 0.898
CYP2d6-inh 0.513
CYP2d6-sub 0.272
CYP3a4-inh 0.489
CYP3a4-sub 0.154
CL 7.508
T12 0.88
hERG 0.017
Ames 0.698
ROA 0.293
SkinSen 0.524
Carcinogencity 0.174
EI 0.897
Respiratory 0.131
NR-Aromatase 0.91
Antiviral Yes
Prediction 0.779363