Chemoinformaics analysis of REBAUDIOSIDE-E
Molecular Weight | 967.021 | nRot | 12 |
Heavy Atom Molecular Weight | 896.461 | nRig | 45 |
Exact Molecular Weight | 966.431 | nRing | 8 |
Solubility: LogS | -0.225 | nHRing | 4 |
Solubility: LogP | -2.772 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 137 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 67 | No. of Aromatic Carbocycles | 0 |
nHetero | 23 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 70 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 44 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 23 | No. of Arom Bond | 0 |
nHA | 23 | APOL | 138.602 |
nHD | 14 | BPOL | 84.9805 |
QED | 0.049 |
Synth | 7.6 |
Natural Product Likeliness | 1.557 |
NR-PPAR-gamma | 0.252 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.032 |
Pgp-sub | 0.554 |
HIA | 1 |
CACO-2 | -6.664 |
MDCK | 0.000892043 |
BBB | 0.337 |
PPB | 0.239462 |
VDSS | -0.065 |
FU | 0.334513 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.084 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.019 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.051 |
CYP3a4-inh | 0.027 |
CYP3a4-sub | 0 |
CL | 0.313 |
T12 | 0.109 |
hERG | 0.003 |
Ames | 0.098 |
ROA | 0.246 |
SkinSen | 0 |
Carcinogencity | 0.023 |
EI | 0.001 |
Respiratory | 0.004 |
NR-Aromatase | 0.749 |
Antiviral | Yes |
Prediction | 0.840235 |