Chemoinformaics analysis of REBAUDIOSIDE-F
Molecular Weight | 936.995 | nRot | 11 |
Heavy Atom Molecular Weight | 868.451 | nRig | 45 |
Exact Molecular Weight | 936.42 | nRing | 8 |
Solubility: LogS | -0.345 | nHRing | 4 |
Solubility: LogP | -2.511 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 133 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 65 | No. of Aromatic Carbocycles | 0 |
nHetero | 22 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 68 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 43 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 22 | No. of Arom Bond | 0 |
nHA | 22 | APOL | 134.796 |
nHD | 13 | BPOL | 82.9741 |
QED | 0.053 |
Synth | 7.566 |
Natural Product Likeliness | 1.767 |
NR-PPAR-gamma | 0.395 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.016 |
Pgp-sub | 0.438 |
HIA | 0.999 |
CACO-2 | -6.622 |
MDCK | 0.000553079 |
BBB | 0.304 |
PPB | 0.248583 |
VDSS | -0.105 |
FU | 0.358633 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.106 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.068 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.026 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.058 |
CYP3a4-inh | 0.033 |
CYP3a4-sub | 0.001 |
CL | 0.377 |
T12 | 0.089 |
hERG | 0.004 |
Ames | 0.109 |
ROA | 0.275 |
SkinSen | 0 |
Carcinogencity | 0.024 |
EI | 0.001 |
Respiratory | 0.006 |
NR-Aromatase | 0.75 |
Antiviral | Yes |
Prediction | 0.84594 |