Chemoinformaics analysis of Bellericoside
Molecular Weight | 666.849 | nRot | 5 |
Heavy Atom Molecular Weight | 608.385 | nRig | 33 |
Exact Molecular Weight | 666.398 | nRing | 6 |
Solubility: LogS | -2.994 | nHRing | 1 |
Solubility: LogP | 2.061 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 105 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 47 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 58 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 36 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 11 | No. of Arom Bond | 0 |
nHA | 11 | APOL | 107.616 |
nHD | 8 | BPOL | 62.526 |
QED | 0.156 |
Synth | 5.552 |
Natural Product Likeliness | 3.01 |
NR-PPAR-gamma | 0.414 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0.005 |
HIA | 0.864 |
CACO-2 | -5.337 |
MDCK | 0.000122905 |
BBB | 0.095 |
PPB | 0.813238 |
VDSS | 0.619 |
FU | 0.176655 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.102 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.632 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.076 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.125 |
CYP3a4-inh | 0.103 |
CYP3a4-sub | 0.082 |
CL | 1.553 |
T12 | 0.043 |
hERG | 0.006 |
Ames | 0.101 |
ROA | 0.098 |
SkinSen | 0.001 |
Carcinogencity | 0.155 |
EI | 0.005 |
Respiratory | 0.671 |
NR-Aromatase | 0.878 |
Antiviral | Yes |
Prediction | 0.810025 |