Chemoinformaics analysis of luteoxanthin 1
Molecular Weight | 600.884 | nRot | 9 |
Heavy Atom Molecular Weight | 544.436 | nRig | 26 |
Exact Molecular Weight | 600.418 | nRing | 4 |
Solubility: LogS | -4.795 | nHRing | 2 |
Solubility: LogP | 5.601 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 100 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 40 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 107.348 |
nHD | 2 | BPOL | 59.6516 |
QED | 0.158 |
Synth | 5.647 |
Natural Product Likeliness | 2.456 |
NR-PPAR-gamma | 0.989 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.846 |
Pgp-sub | 0.484 |
HIA | 0.018 |
CACO-2 | -5.069 |
MDCK | 0.0000175 |
BBB | 0.881 |
PPB | 1.00526 |
VDSS | 1.546 |
FU | 0.0720038 |
CYP1A2-inh | 0.09 |
CYP1A2-sub | 0.9 |
CYP2c19-inh | 0.959 |
CYP2c19-sub | 0.925 |
CYP2c9-inh | 0.69 |
CYP2c9-sub | 0.945 |
CYP2d6-inh | 0.941 |
CYP2d6-sub | 0.922 |
CYP3a4-inh | 0.982 |
CYP3a4-sub | 0.926 |
CL | 3.106 |
T12 | 0.035 |
hERG | 0.318 |
Ames | 0.224 |
ROA | 0.824 |
SkinSen | 0.33 |
Carcinogencity | 0.915 |
EI | 0.042 |
Respiratory | 0.959 |
NR-Aromatase | 0.972 |
Antiviral | Yes |
Prediction | 0.663867 |