Chemoinformaics analysis of REBAUDIOSIDE-D
Molecular Weight | 1129.16 | nRot | 15 |
Heavy Atom Molecular Weight | 1048.52 | nRig | 51 |
Exact Molecular Weight | 1128.48 | nRing | 9 |
Solubility: LogS | 0.238 | nHRing | 5 |
Solubility: LogP | -3.648 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 158 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 78 | No. of Aromatic Carbocycles | 0 |
nHetero | 28 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 80 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 50 | No. of Saturated Rings | 9 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 28 | No. of Arom Bond | 0 |
nHA | 28 | APOL | 159.299 |
nHD | 17 | BPOL | 98.4846 |
QED | 0.041 |
Synth | 3.806 |
Natural Product Likeliness | 1.367 |
NR-PPAR-gamma | 0.287 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.007 |
Pgp-sub | 0.674 |
HIA | 1 |
CACO-2 | -6.709 |
MDCK | 0.0021598 |
BBB | 0.383 |
PPB | 0.195524 |
VDSS | -0.308 |
FU | 0.327436 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.036 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.05 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.011 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.035 |
CYP3a4-inh | 0.017 |
CYP3a4-sub | 0 |
CL | -0.23 |
T12 | 0.087 |
hERG | 0.003 |
Ames | 0.073 |
ROA | 0.276 |
SkinSen | 0 |
Carcinogencity | 0.015 |
EI | 0.001 |
Respiratory | 0.001 |
NR-Aromatase | 0.7 |
Antiviral | Yes |
Prediction | 0.775444 |