Chemoinformaics analysis of Auroxanthin
Molecular Weight | 600.884 | nRot | 8 |
Heavy Atom Molecular Weight | 544.436 | nRig | 27 |
Exact Molecular Weight | 600.418 | nRing | 4 |
Solubility: LogS | -5.587 | nHRing | 2 |
Solubility: LogP | 7.167 | 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 | 0 |
No. of Carbon atom | 40 | No. of Saturated Rings | 2 |
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 | 0.216 |
Synth | 5.697 |
Natural Product Likeliness | 1.643 |
NR-PPAR-gamma | 0.027 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.973 |
HIA | 0.169 |
CACO-2 | -5.023 |
MDCK | 0.0000213 |
BBB | 0.317 |
PPB | 0.971201 |
VDSS | 3.151 |
FU | 0.0370123 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.786 |
CYP2c19-inh | 0.238 |
CYP2c19-sub | 0.974 |
CYP2c9-inh | 0.06 |
CYP2c9-sub | 0.208 |
CYP2d6-inh | 0.027 |
CYP2d6-sub | 0.924 |
CYP3a4-inh | 0.123 |
CYP3a4-sub | 0.929 |
CL | 0.82 |
T12 | 0.024 |
hERG | 0.051 |
Ames | 0.526 |
ROA | 0.382 |
SkinSen | 0.932 |
Carcinogencity | 0.04 |
EI | 0.412 |
Respiratory | 0.893 |
NR-Aromatase | 0.967 |
Antiviral | Yes |
Prediction | 0.851574 |