Chemoinformaics analysis of 6,7-DIMETHOXY-2-(2-(4-METHOXYPHENYL)ETHYL)CHROMONE


Molecular Weight 340.375 nRot 6
Heavy Atom Molecular Weight 320.215 nRig 18
Exact Molecular Weight 340.131 nRing 3
Solubility: LogS -5.046 nHRing 1
Solubility: LogP 3.423 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 5 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 5 No. of Arom Bond 17
nHA 5 APOL 50.7459
nHD 0 BPOL 27.8761
QED 0.686
Synth 2.063
Natural Product Likeliness 0.421
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.999
Pgp-sub 0.092
HIA 0.003
CACO-2 -4.82
MDCK 0.000035
BBB 0.234
PPB 0.901895
VDSS 0.51
FU 0.0510289
CYP1A2-inh 0.744
CYP1A2-sub 0.974
CYP2c19-inh 0.924
CYP2c19-sub 0.852
CYP2c9-inh 0.862
CYP2c9-sub 0.93
CYP2d6-inh 0.146
CYP2d6-sub 0.947
CYP3a4-inh 0.821
CYP3a4-sub 0.817
CL 6.733
T12 0.347
hERG 0.411
Ames 0.588
ROA 0.222
SkinSen 0.884
Carcinogencity 0.234
EI 0.159
Respiratory 0.455
NR-Aromatase 0.756
Antiviral Yes
Prediction 0.816508