Chemoinformaics analysis of 5-METHOXY-8,8-DIMETHYL-6-[(E)-2-METHYLBUT-2-ENOYL]-4-PHENYLPYRANO[2,3-H]CHROMEN-2-ONE
Molecular Weight | 416.473 | nRot | 4 |
Heavy Atom Molecular Weight | 392.281 | nRig | 7 |
Exact Molecular Weight | 416.162 | nRing | 4 |
Solubility: LogS | -2.44 | nHRing | 2 |
Solubility: LogP | 2.737 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 5 | No. of Arom Bond | 17 |
nHA | 5 | APOL | 63.433 |
nHD | 0 | BPOL | 31.021 |
QED | 0.439 |
Synth | 3.825 |
Natural Product Likeliness | 2.404 |
NR-PPAR-gamma | 0.181 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.007 |
CACO-2 | -4.344 |
MDCK | 0.000021 |
BBB | 0.986 |
PPB | 0.551991 |
VDSS | 4.319 |
FU | 0.358426 |
CYP1A2-inh | 0.204 |
CYP1A2-sub | 0.317 |
CYP2c19-inh | 0.034 |
CYP2c19-sub | 0.626 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.483 |
CYP2d6-inh | 0.022 |
CYP2d6-sub | 0.454 |
CYP3a4-inh | 0.125 |
CYP3a4-sub | 0.289 |
CL | 13.266 |
T12 | 0.686 |
hERG | 0.01 |
Ames | 0.031 |
ROA | 0.01 |
SkinSen | 0.967 |
Carcinogencity | 0.853 |
EI | 0.991 |
Respiratory | 0.31 |
NR-Aromatase | 0.016 |
Antiviral | Yes |
Prediction | 0.789242 |