Chemoinformaics analysis of Beesioside I
Molecular Weight | 720.897 | nRot | 5 |
Heavy Atom Molecular Weight | 660.417 | nRig | 39 |
Exact Molecular Weight | 720.408 | nRing | 8 |
Solubility: LogS | -4.8 | nHRing | 3 |
Solubility: LogP | 3.675 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 111 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 51 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 60 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 39 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 12 | No. of Arom Bond | 0 |
nHA | 12 | APOL | 114.762 |
nHD | 4 | BPOL | 72.3444 |
QED | 0.242 |
Synth | 7.595 |
Natural Product Likeliness | 2.966 |
NR-PPAR-gamma | 0.579 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.73 |
Pgp-sub | 0.998 |
HIA | 0.026 |
CACO-2 | -5.421 |
MDCK | 0.0000638 |
BBB | 0.057 |
PPB | 0.568094 |
VDSS | 0.579 |
FU | 0.205619 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.878 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.432 |
CYP2c9-inh | 0.023 |
CYP2c9-sub | 0.004 |
CYP2d6-inh | 0.044 |
CYP2d6-sub | 0.071 |
CYP3a4-inh | 0.712 |
CYP3a4-sub | 0.304 |
CL | 1.438 |
T12 | 0.531 |
hERG | 0.567 |
Ames | 0.152 |
ROA | 0.831 |
SkinSen | 0.261 |
Carcinogencity | 0.213 |
EI | 0.008 |
Respiratory | 0.982 |
NR-Aromatase | 0.803 |
Antiviral | Yes |
Prediction | 0.87413 |