Chemoinformaics analysis of RUBIXANTHIN
Molecular Weight | 552.887 | nRot | 13 |
Heavy Atom Molecular Weight | 496.439 | nRig | 17 |
Exact Molecular Weight | 552.433 | nRing | 1 |
Solubility: LogS | -7.436 | nHRing | 0 |
Solubility: LogP | 10.151 | 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 | 0.011 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.84 |
HIA | 0.043 |
CACO-2 | -5.785 |
MDCK | 0.000017 |
BBB | 0.003 |
PPB | 0.990041 |
VDSS | 5.594 |
FU | 0.0387987 |
CYP1A2-inh | 0.115 |
CYP1A2-sub | 0.586 |
CYP2c19-inh | 0.053 |
CYP2c19-sub | 0.984 |
CYP2c9-inh | 0.017 |
CYP2c9-sub | 0.519 |
CYP2d6-inh | 0.487 |
CYP2d6-sub | 0.979 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.92 |
CL | 0.188 |
T12 | 0.181 |
hERG | 0.856 |
Ames | 0.326 |
ROA | 0.176 |
SkinSen | 0.992 |
Carcinogencity | 0.04 |
EI | 0.075 |
Respiratory | 0.28 |
NR-Aromatase | 0.338 |
Antiviral | No |
Prediction | 0.595682 |