Chemoinformaics analysis of 2-ACETYLBENZO[F][1]BENZOFURAN-4,9-DIONE


Molecular Weight 240.214 nRot 1
Heavy Atom Molecular Weight 232.15 nRig 6
Exact Molecular Weight 240.042 nRing 3
Solubility: LogS -5.741 nHRing 1
Solubility: LogP 7.151 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 11
No. of Oxygen atom 4 No. of Arom Bond 11
nHA 4 APOL 31.9223
nHD 0 BPOL 12.3657
QED 0.424
Synth 1.875
Natural Product Likeliness 0.484
NR-PPAR-gamma 0.977
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.019
Pgp-sub 0
HIA 0.004
CACO-2 -5.009
MDCK 0.0000253
BBB 0.022
PPB 0.987777
VDSS 0.759
FU 0.00625157
CYP1A2-inh 0.22
CYP1A2-sub 0.185
CYP2c19-inh 0.29
CYP2c19-sub 0.066
CYP2c9-inh 0.145
CYP2c9-sub 0.99
CYP2d6-inh 0.029
CYP2d6-sub 0.064
CYP3a4-inh 0.06
CYP3a4-sub 0.019
CL 2.304
T12 0.412
hERG 0.054
Ames 0.005
ROA 0.01
SkinSen 0.932
Carcinogencity 0.054
EI 0.969
Respiratory 0.879
NR-Aromatase 0.075
Antiviral Yes
Prediction 0.693359