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


Molecular Weight 342.347 nRot 5
Heavy Atom Molecular Weight 324.203 nRig 18
Exact Molecular Weight 342.11 nRing 3
Solubility: LogS -4.739 nHRing 1
Solubility: LogP 3.425 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 6 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 6 No. of Arom Bond 17
nHA 6 APOL 48.5443
nHD 0 BPOL 27.6057
QED 0.707
Synth 2.151
Natural Product Likeliness 0.775
NR-PPAR-gamma 0.313
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.999
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.554
MDCK 0.000046
BBB 0.103
PPB 0.776478
VDSS 0.794
FU 0.174906
CYP1A2-inh 0.638
CYP1A2-sub 0.977
CYP2c19-inh 0.84
CYP2c19-sub 0.818
CYP2c9-inh 0.825
CYP2c9-sub 0.924
CYP2d6-inh 0.054
CYP2d6-sub 0.93
CYP3a4-inh 0.666
CYP3a4-sub 0.675
CL 4.567
T12 0.251
hERG 0.3
Ames 0.519
ROA 0.131
SkinSen 0.475
Carcinogencity 0.068
EI 0.174
Respiratory 0.236
NR-Aromatase 0.842
Antiviral Yes
Prediction 0.791246