Chemoinformaics analysis of 5,6,7,8-TETRAMETHOXY-2-(4-METHOXYPHENYL)CHROMEN-4-ONE


Molecular Weight 372.373 nRot 6
Heavy Atom Molecular Weight 352.213 nRig 18
Exact Molecular Weight 372.121 nRing 3
Solubility: LogS -4.58 nHRing 1
Solubility: LogP 3.232 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 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 52.3499
nHD 0 BPOL 31.3481
QED 0.655
Synth 2.374
Natural Product Likeliness 0.831
NR-PPAR-gamma 0.047
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 1
Pgp-sub 0
HIA 0.01
CACO-2 -4.504
MDCK 0.0000326
BBB 0.061
PPB 0.731363
VDSS 0.921
FU 0.245579
CYP1A2-inh 0.38
CYP1A2-sub 0.98
CYP2c19-inh 0.829
CYP2c19-sub 0.871
CYP2c9-inh 0.847
CYP2c9-sub 0.923
CYP2d6-inh 0.006
CYP2d6-sub 0.916
CYP3a4-inh 0.529
CYP3a4-sub 0.787
CL 3.949
T12 0.225
hERG 0.318
Ames 0.432
ROA 0.352
SkinSen 0.257
Carcinogencity 0.083
EI 0.08
Respiratory 0.032
NR-Aromatase 0.871
Antiviral Yes
Prediction 0.975223