Chemoinformaics analysis of Mutatoxanthin
Molecular Weight | 584.885 | nRot | 9 |
Heavy Atom Molecular Weight | 528.437 | nRig | 1 |
Exact Molecular Weight | 584.423 | nRing | 3 |
Solubility: LogS | -3.767 | nHRing | 1 |
Solubility: LogP | 3.758 | 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 | 0.374 |
Synth | 1.921 |
Natural Product Likeliness | 1.3 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.282 |
MDCK | 0.0000238 |
BBB | 0.998 |
PPB | 0.88526 |
VDSS | 1.089 |
FU | 0.143455 |
CYP1A2-inh | 0.928 |
CYP1A2-sub | 0.81 |
CYP2c19-inh | 0.4 |
CYP2c19-sub | 0.787 |
CYP2c9-inh | 0.171 |
CYP2c9-sub | 0.854 |
CYP2d6-inh | 0.054 |
CYP2d6-sub | 0.805 |
CYP3a4-inh | 0.124 |
CYP3a4-sub | 0.186 |
CL | 8.284 |
T12 | 0.546 |
hERG | 0.019 |
Ames | 0.021 |
ROA | 0.071 |
SkinSen | 0.918 |
Carcinogencity | 0.193 |
EI | 0.992 |
Respiratory | 0.321 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.724649 |