Chemoinformaics analysis of 5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-8-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Molecular Weight | 462.407 | nRot | 4 |
Heavy Atom Molecular Weight | 440.231 | nRig | 24 |
Exact Molecular Weight | 462.116 | nRing | 4 |
Solubility: LogS | -3.883 | nHRing | 2 |
Solubility: LogP | -0.192 | 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 | 33 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 11 | No. of Arom Bond | 17 |
nHA | 11 | APOL | 60.2314 |
nHD | 7 | BPOL | 28.1466 |
QED | 0.278 |
Synth | 4.064 |
Natural Product Likeliness | 1.921 |
NR-PPAR-gamma | 0.907 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.97 |
HIA | 0.896 |
CACO-2 | -6.23 |
MDCK | 0.0000088 |
BBB | 0.051 |
PPB | 0.862334 |
VDSS | 0.933 |
FU | 0.125226 |
CYP1A2-inh | 0.034 |
CYP1A2-sub | 0.079 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.016 |
CYP2c9-sub | 0.34 |
CYP2d6-inh | 0.064 |
CYP2d6-sub | 0.189 |
CYP3a4-inh | 0.067 |
CYP3a4-sub | 0.019 |
CL | 4.797 |
T12 | 0.727 |
hERG | 0.022 |
Ames | 0.734 |
ROA | 0.404 |
SkinSen | 0.106 |
Carcinogencity | 0.042 |
EI | 0.013 |
Respiratory | 0.038 |
NR-Aromatase | 0.857 |
Antiviral | Yes |
Prediction | 0.861715 |