Chemoinformaics analysis of Flavoxanthin
Molecular Weight | 584.885 | nRot | 9 |
Heavy Atom Molecular Weight | 528.437 | nRig | 24 |
Exact Molecular Weight | 584.423 | nRing | 3 |
Solubility: LogS | -5.806 | nHRing | 1 |
Solubility: LogP | 8.077 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 99 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 40 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 106.546 |
nHD | 2 | BPOL | 57.9156 |
QED | 0.21 |
Synth | 5.475 |
Natural Product Likeliness | 2.429 |
NR-PPAR-gamma | 0.012 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.954 |
HIA | 0.38 |
CACO-2 | -5.042 |
MDCK | 0.0000212 |
BBB | 0.044 |
PPB | 0.979771 |
VDSS | 3.592 |
FU | 0.0264043 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.609 |
CYP2c19-inh | 0.173 |
CYP2c19-sub | 0.971 |
CYP2c9-inh | 0.062 |
CYP2c9-sub | 0.528 |
CYP2d6-inh | 0.077 |
CYP2d6-sub | 0.947 |
CYP3a4-inh | 0.124 |
CYP3a4-sub | 0.922 |
CL | 0.791 |
T12 | 0.039 |
hERG | 0.23 |
Ames | 0.567 |
ROA | 0.255 |
SkinSen | 0.942 |
Carcinogencity | 0.045 |
EI | 0.031 |
Respiratory | 0.549 |
NR-Aromatase | 0.94 |
Antiviral | Yes |
Prediction | 0.724649 |