Chemoinformaics analysis of 8-[5-(5,7-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
Molecular Weight | 676.671 | nRot | 9 |
Heavy Atom Molecular Weight | 640.383 | nRig | 36 |
Exact Molecular Weight | 676.216 | nRing | 6 |
Solubility: LogS | -7.664 | nHRing | 2 |
Solubility: LogP | 6.552 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 6 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 85 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 49 | No. of Aromatic Carbocycles | 4 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 36 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 32 |
No. of Oxygen atom | 13 | No. of Arom Bond | 34 |
nHA | 10 | APOL | 94.5505 |
nHD | 0 | BPOL | 46.5315 |
QED | 0.168 |
Synth | 2.929 |
Natural Product Likeliness | 0.664 |
NR-PPAR-gamma | 0.487 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.003 |
HIA | 0.019 |
CACO-2 | -4.829 |
MDCK | 0.0000603 |
BBB | 0.002 |
PPB | 0.659136 |
VDSS | 0.442 |
FU | 0.262955 |
CYP1A2-inh | 0.162 |
CYP1A2-sub | 0.984 |
CYP2c19-inh | 0.475 |
CYP2c19-sub | 0.118 |
CYP2c9-inh | 0.82 |
CYP2c9-sub | 0.974 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.973 |
CYP3a4-inh | 0.4 |
CYP3a4-sub | 0.567 |
CL | 5.247 |
T12 | 0.067 |
hERG | 0.102 |
Ames | 0.224 |
ROA | 0.123 |
SkinSen | 0.031 |
Carcinogencity | 0.027 |
EI | 0.102 |
Respiratory | 0.24 |
NR-Aromatase | 0.917 |
Antiviral | Yes |
Prediction | 0.670389 |