Chemoinformaics analysis of 1-(4-Hydroxy-3-Methoxyphenyl)-7-Phenyl-3,5-Heptanedione
Molecular Weight | 326.392 | nRot | 9 |
Heavy Atom Molecular Weight | 304.216 | nRig | 14 |
Exact Molecular Weight | 326.152 | nRing | 2 |
Solubility: LogS | -3.055 | nHRing | 0 |
Solubility: LogP | 2.417 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | 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 | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 51.2774 |
nHD | 1 | BPOL | 25.5426 |
QED | 0.716 |
Synth | 2.051 |
Natural Product Likeliness | 0.748 |
NR-PPAR-gamma | 0.968 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.997 |
Pgp-sub | 0.864 |
HIA | 0.011 |
CACO-2 | -5.052 |
MDCK | 0.0000227 |
BBB | 0.235 |
PPB | 0.906814 |
VDSS | 0.581 |
FU | 0.0293058 |
CYP1A2-inh | 0.772 |
CYP1A2-sub | 0.882 |
CYP2c19-inh | 0.949 |
CYP2c19-sub | 0.165 |
CYP2c9-inh | 0.897 |
CYP2c9-sub | 0.874 |
CYP2d6-inh | 0.602 |
CYP2d6-sub | 0.886 |
CYP3a4-inh | 0.741 |
CYP3a4-sub | 0.384 |
CL | 12.466 |
T12 | 0.949 |
hERG | 0.134 |
Ames | 0.515 |
ROA | 0.057 |
SkinSen | 0.919 |
Carcinogencity | 0.08 |
EI | 0.949 |
Respiratory | 0.62 |
NR-Aromatase | 0.017 |
Antiviral | No |
Prediction | 0.70484 |