Chemoinformaics analysis of 1-(4-METHOXY-1-BENZOFURAN-5-YL)-3-PHENYLPROPANE-1,3-DIONE
Molecular Weight | 294.306 | nRot | 5 |
Heavy Atom Molecular Weight | 280.194 | nRig | 18 |
Exact Molecular Weight | 294.089 | nRing | 3 |
Solubility: LogS | -4.461 | nHRing | 1 |
Solubility: LogP | 3.294 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 15 |
No. of Oxygen atom | 4 | No. of Arom Bond | 16 |
nHA | 4 | APOL | 42.6031 |
nHD | 0 | BPOL | 19.2529 |
QED | 0.529 |
Synth | 2.193 |
Natural Product Likeliness | 0.414 |
NR-PPAR-gamma | 0.2 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.063 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.648 |
MDCK | 0.0000288 |
BBB | 0.308 |
PPB | 0.936726 |
VDSS | 0.476 |
FU | 0.0297315 |
CYP1A2-inh | 0.977 |
CYP1A2-sub | 0.738 |
CYP2c19-inh | 0.966 |
CYP2c19-sub | 0.082 |
CYP2c9-inh | 0.929 |
CYP2c9-sub | 0.806 |
CYP2d6-inh | 0.243 |
CYP2d6-sub | 0.391 |
CYP3a4-inh | 0.728 |
CYP3a4-sub | 0.214 |
CL | 10.471 |
T12 | 0.414 |
hERG | 0.226 |
Ames | 0.374 |
ROA | 0.505 |
SkinSen | 0.079 |
Carcinogencity | 0.567 |
EI | 0.917 |
Respiratory | 0.92 |
NR-Aromatase | 0.088 |
Antiviral | Yes |
Prediction | 0.806719 |