Chemoinformaics analysis of 5,3-Dihexanoyl 3,6,7,4- tetramethoxyflavone


Molecular Weight 390.344 nRot 5
Heavy Atom Molecular Weight 372.2 nRig 18
Exact Molecular Weight 390.095 nRing 3
Solubility: LogS -3.777 nHRing 1
Solubility: LogP 2.606 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 28 No. of Aromatic Carbocycles 2
nHetero 9 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 9 No. of Arom Bond 17
nHA 9 APOL 50.9503
nHD 3 BPOL 27.6057
QED 0.602
Synth 2.71
Natural Product Likeliness 1.398
NR-PPAR-gamma 0.932
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.998
Pgp-sub 0.002
HIA 0.053
CACO-2 -5.007
MDCK 0.0000187
BBB 0.003
PPB 0.86043
VDSS 0.835
FU 0.262182
CYP1A2-inh 0.586
CYP1A2-sub 0.978
CYP2c19-inh 0.065
CYP2c19-sub 0.131
CYP2c9-inh 0.571
CYP2c9-sub 0.75
CYP2d6-inh 0.077
CYP2d6-sub 0.325
CYP3a4-inh 0.44
CYP3a4-sub 0.273
CL 3.544
T12 0.85
hERG 0.18
Ames 0.28
ROA 0.249
SkinSen 0.649
Carcinogencity 0.018
EI 0.872
Respiratory 0.213
NR-Aromatase 0.869
Antiviral Yes
Prediction 0.907026