Chemoinformaics analysis of 2-(3,4-DIMETHOXYPHENYL)-5,6,7-TRIMETHOXYCHROMEN-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 -4.286 nHRing 1
Solubility: LogP 3.029 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 2.238
Natural Product Likeliness 0.776
NR-PPAR-gamma 0.117
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.998
Pgp-sub 0.001
HIA 0.008
CACO-2 -4.563
MDCK 0.0000523
BBB 0.148
PPB 0.714033
VDSS 0.813
FU 0.225166
CYP1A2-inh 0.343
CYP1A2-sub 0.985
CYP2c19-inh 0.601
CYP2c19-sub 0.886
CYP2c9-inh 0.618
CYP2c9-sub 0.909
CYP2d6-inh 0.012
CYP2d6-sub 0.934
CYP3a4-inh 0.679
CYP3a4-sub 0.75
CL 5.809
T12 0.468
hERG 0.281
Ames 0.249
ROA 0.159
SkinSen 0.383
Carcinogencity 0.035
EI 0.04
Respiratory 0.198
NR-Aromatase 0.833
Antiviral Yes
Prediction 0.952988