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Chemoinformaics analysis of Dimethoxyflavonone


Physiochemical Properties
Molecular Weight 284.311 nRot 3
Heavy Atom Molecular Weight 268.183 nRig 18
Exact Molecular Weight 284.105 nRing 3
Solubility: LogS -4.888 nHRing 1
Solubility: LogP 2.936 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 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 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 42.2667
nHD 0 BPOL 22.1273
Medicinal Chemistry Properties
QED 0.866
Synth 2.542
Natural Product Likeliness 1.072
NR-PPAR-gamma 0.383
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.979
Pgp-sub 0
HIA 0.007
CACO-2 -4.676
Distribution
MDCK 0.0000313
BBB 0.555
PPB 0.924947
VDSS 0.75
Metabolism
FU 0.0381961
CYP1A2-inh 0.83
CYP1A2-sub 0.895
CYP2c19-inh 0.969
CYP2c19-sub 0.79
CYP2c9-inh 0.905
CYP2c9-sub 0.882
CYP2d6-inh 0.61
CYP2d6-sub 0.9
CYP3a4-inh 0.822
CYP3a4-sub 0.498
Excretion
CL 8.703
T12 0.15
Toxicity
hERG 0.065
Ames 0.504
ROA 0.312
SkinSen 0.143
Carcinogencity 0.463
EI 0.743
Respiratory 0.921
NR-Aromatase 0.063
Antiviral Prediction
Antiviral Yes
Prediction 0.780791
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