Chemoinformaics analysis of Epoxy-Lutein
Molecular Weight | 584.885 | nRot | 10 |
Heavy Atom Molecular Weight | 528.437 | nRig | 23 |
Exact Molecular Weight | 584.423 | nRing | 3 |
Solubility: LogS | -6.432 | nHRing | 1 |
Solubility: LogP | 8.491 | 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 | 1 |
No. of Carbon atom | 40 | No. of Saturated Rings | 2 |
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 | 0.153 |
Synth | 5.39 |
Natural Product Likeliness | 2.358 |
NR-PPAR-gamma | 0.013 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.915 |
HIA | 0.591 |
CACO-2 | -5.104 |
MDCK | 0.0000216 |
BBB | 0.027 |
PPB | 0.980388 |
VDSS | 3.199 |
FU | 0.0266561 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.29 |
CYP2c19-inh | 0.155 |
CYP2c19-sub | 0.958 |
CYP2c9-inh | 0.284 |
CYP2c9-sub | 0.183 |
CYP2d6-inh | 0.141 |
CYP2d6-sub | 0.948 |
CYP3a4-inh | 0.36 |
CYP3a4-sub | 0.94 |
CL | 2.032 |
T12 | 0.135 |
hERG | 0.581 |
Ames | 0.353 |
ROA | 0.268 |
SkinSen | 0.97 |
Carcinogencity | 0.536 |
EI | 0.017 |
Respiratory | 0.396 |
NR-Aromatase | 0.913 |
Antiviral | Yes |
Prediction | 0.63379 |