Chemoinformaics analysis of Bartsioside
Molecular Weight | 330.333 | nRot | 4 |
Heavy Atom Molecular Weight | 308.157 | nRig | 16 |
Exact Molecular Weight | 330.131 | nRing | 3 |
Solubility: LogS | -0.689 | nHRing | 2 |
Solubility: LogP | -1.468 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 46.1354 |
nHD | 5 | BPOL | 27.2786 |
QED | 0.383 |
Synth | 4.769 |
Natural Product Likeliness | 3.167 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.01 |
HIA | 0.821 |
CACO-2 | -5.425 |
MDCK | 0.000207477 |
BBB | 0.505 |
PPB | 0.196319 |
VDSS | 0.46 |
FU | 0.656364 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.034 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.182 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.059 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.116 |
CYP3a4-inh | 0.017 |
CYP3a4-sub | 0.083 |
CL | 1.649 |
T12 | 0.619 |
hERG | 0.012 |
Ames | 0.216 |
ROA | 0.099 |
SkinSen | 0.047 |
Carcinogencity | 0.976 |
EI | 0.012 |
Respiratory | 0.163 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.781555 |