Chemoinformaics analysis of Dihydroxytetramethoxyflavone


Molecular Weight 412.702 nRot 5
Heavy Atom Molecular Weight 364.318 nRig 1
Exact Molecular Weight 412.371 nRing 4
Solubility: LogS -5.222 nHRing 0
Solubility: LogP 5.499 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 78 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 81.2381
nHD 1 BPOL 48.1539
QED 0.433
Synth 2.181
Natural Product Likeliness 0.81
NR-PPAR-gamma 0.128
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.08
Pgp-sub 0.002
HIA 0.007
CACO-2 -4.582
MDCK 0.0000142
BBB 0.896
PPB 0.972752
VDSS 1.684
FU 0.0077599
CYP1A2-inh 0.888
CYP1A2-sub 0.196
CYP2c19-inh 0.821
CYP2c19-sub 0.081
CYP2c9-inh 0.447
CYP2c9-sub 0.958
CYP2d6-inh 0.05
CYP2d6-sub 0.089
CYP3a4-inh 0.274
CYP3a4-sub 0.069
CL 6.928
T12 0.332
hERG 0.02
Ames 0.011
ROA 0.035
SkinSen 0.954
Carcinogencity 0.536
EI 0.961
Respiratory 0.907
NR-Aromatase 0.183
Antiviral No
Prediction 0.707251