Chemoinformaics analysis of 9-(1,3-BENZODIOXOL-5-YL)-4,6,7-TRIMETHOXY-1H-BENZO[F][2]BENZOFURAN-3-ONE
Molecular Weight | 394.379 | nRot | 4 |
Heavy Atom Molecular Weight | 376.235 | nRig | 26 |
Exact Molecular Weight | 394.105 | nRing | 5 |
Solubility: LogS | -6.148 | nHRing | 2 |
Solubility: LogP | 3.916 | No. of Aliphatic Rings | 2 |
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 | 2 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 3 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | 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 | 54.3563 |
nHD | 0 | BPOL | 29.3417 |
QED | 0.621 |
Synth | 2.554 |
Natural Product Likeliness | 0.837 |
NR-PPAR-gamma | 0.015 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.601 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -5.124 |
MDCK | 0.0000642 |
BBB | 0.089 |
PPB | 0.877465 |
VDSS | 0.819 |
FU | 0.0294056 |
CYP1A2-inh | 0.783 |
CYP1A2-sub | 0.936 |
CYP2c19-inh | 0.972 |
CYP2c19-sub | 0.386 |
CYP2c9-inh | 0.794 |
CYP2c9-sub | 0.939 |
CYP2d6-inh | 0.336 |
CYP2d6-sub | 0.933 |
CYP3a4-inh | 0.844 |
CYP3a4-sub | 0.271 |
CL | 11.263 |
T12 | 0.21 |
hERG | 0.101 |
Ames | 0.756 |
ROA | 0.05 |
SkinSen | 0.122 |
Carcinogencity | 0.879 |
EI | 0.046 |
Respiratory | 0.57 |
NR-Aromatase | 0.608 |
Antiviral | Yes |
Prediction | 0.647208 |