Chemoinformaics analysis of REBAUDIOSIDE-B
Molecular Weight | 803.872 | nRot | 10 |
Heavy Atom Molecular Weight | 744.4 | nRig | 39 |
Exact Molecular Weight | 803.371 | nRing | 7 |
Solubility: LogS | -0.726 | nHRing | 3 |
Solubility: LogP | -2.009 | No. of Aliphatic Rings | 7 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 115 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 56 | No. of Aromatic Carbocycles | 0 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 59 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 38 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 18 | No. of Arom Bond | 0 |
nHA | 18 | APOL | 117.237 |
nHD | 10 | BPOL | 71.3412 |
QED | 0.081 |
Synth | 7.116 |
Natural Product Likeliness | 1.783 |
NR-PPAR-gamma | 0.426 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.568 |
Pgp-sub | 0.109 |
HIA | 0.997 |
CACO-2 | -6.442 |
MDCK | 0.000334055 |
BBB | 0.273 |
PPB | 0.292147 |
VDSS | 0.189 |
FU | 0.366497 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.232 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.095 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.046 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.069 |
CYP3a4-inh | 0.034 |
CYP3a4-sub | 0.001 |
CL | 0.876 |
T12 | 0.168 |
hERG | 0.003 |
Ames | 0.128 |
ROA | 0.321 |
SkinSen | 0.001 |
Carcinogencity | 0.028 |
EI | 0.002 |
Respiratory | 0.038 |
NR-Aromatase | 0.783 |
Antiviral | Yes |
Prediction | 0.867733 |