Chemoinformaics analysis of Rubinic acid
Molecular Weight | 470.694 | nRot | 1 |
Heavy Atom Molecular Weight | 424.326 | nRig | 28 |
Exact Molecular Weight | 470.34 | nRing | 5 |
Solubility: LogS | -4.98 | nHRing | 0 |
Solubility: LogP | 4.379 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 83.9805 |
nHD | 2 | BPOL | 47.8835 |
QED | 0.443 |
Synth | 4.986 |
Natural Product Likeliness | 3.265 |
NR-PPAR-gamma | 0.516 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.009 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -5.36 |
MDCK | 0.0000185 |
BBB | 0.853 |
PPB | 0.951063 |
VDSS | 0.581 |
FU | 0.0354734 |
CYP1A2-inh | 0.014 |
CYP1A2-sub | 0.587 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.923 |
CYP2c9-inh | 0.207 |
CYP2c9-sub | 0.901 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.268 |
CYP3a4-inh | 0.369 |
CYP3a4-sub | 0.23 |
CL | 5.015 |
T12 | 0.2 |
hERG | 0.005 |
Ames | 0.012 |
ROA | 0.818 |
SkinSen | 0.038 |
Carcinogencity | 0.071 |
EI | 0.293 |
Respiratory | 0.975 |
NR-Aromatase | 0.727 |
Antiviral | No |
Prediction | 0.633242 |