Chemoinformaics analysis of 5-(3,4-DIMETHOXYPHENYL)-6H-[2]BENZOFURO[6,5-F][1,3]BENZODIOXOL-8-ONE


Molecular Weight 364.353 nRot 3
Heavy Atom Molecular Weight 348.225 nRig 26
Exact Molecular Weight 364.095 nRing 5
Solubility: LogS -6.273 nHRing 2
Solubility: LogP 4.142 No. of Aliphatic Rings 2
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 2
No. of Heavy Atom 27 No. of Aromatic Carbocycles 3
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 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 50.5507
nHD 0 BPOL 25.5993
QED 0.657
Synth 2.499
Natural Product Likeliness 0.847
NR-PPAR-gamma 0.023
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.225
Pgp-sub 0.001
HIA 0.002
CACO-2 -5.045
MDCK 0.0000662
BBB 0.108
PPB 0.935836
VDSS 0.954
FU 0.0168731
CYP1A2-inh 0.938
CYP1A2-sub 0.812
CYP2c19-inh 0.976
CYP2c19-sub 0.136
CYP2c9-inh 0.821
CYP2c9-sub 0.937
CYP2d6-inh 0.777
CYP2d6-sub 0.936
CYP3a4-inh 0.897
CYP3a4-sub 0.197
CL 12.423
T12 0.293
hERG 0.092
Ames 0.663
ROA 0.075
SkinSen 0.413
Carcinogencity 0.889
EI 0.048
Respiratory 0.501
NR-Aromatase 0.719
Antiviral Yes
Prediction 0.863364