Chemoinformaics analysis of Gazaniaxanthin
Molecular Weight | 552.887 | nRot | 13 |
Heavy Atom Molecular Weight | 496.439 | nRig | 17 |
Exact Molecular Weight | 552.433 | nRing | 1 |
Solubility: LogS | -4.889 | nHRing | 0 |
Solubility: LogP | 6.872 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 97 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 40 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 104.942 |
nHD | 1 | BPOL | 56.1796 |
QED | 0.178 |
Synth | 4.375 |
Natural Product Likeliness | 1.892 |
NR-PPAR-gamma | 0.949 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.011 |
CACO-2 | -5.278 |
MDCK | 0.0000167 |
BBB | 0 |
PPB | 1.05698 |
VDSS | 0.878 |
FU | 0.0688825 |
CYP1A2-inh | 0.632 |
CYP1A2-sub | 0.675 |
CYP2c19-inh | 0.747 |
CYP2c19-sub | 0.942 |
CYP2c9-inh | 0.772 |
CYP2c9-sub | 1 |
CYP2d6-inh | 0.929 |
CYP2d6-sub | 0.983 |
CYP3a4-inh | 0.904 |
CYP3a4-sub | 0.186 |
CL | 1.92 |
T12 | 0.017 |
hERG | 0.1 |
Ames | 0.089 |
ROA | 0.214 |
SkinSen | 0.733 |
Carcinogencity | 0.442 |
EI | 0.058 |
Respiratory | 0.85 |
NR-Aromatase | 0.522 |
Antiviral | No |
Prediction | 0.595682 |