Chemoinformaics analysis of Ginsenoside Rb1
Molecular Weight | 1109.31 | nRot | 16 |
Heavy Atom Molecular Weight | 1016.57 | nRig | 45 |
Exact Molecular Weight | 1108.6 | nRing | 8 |
Solubility: LogS | -1.62 | nHRing | 4 |
Solubility: LogP | -0.392 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 169 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 77 | No. of Aromatic Carbocycles | 0 |
nHetero | 23 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 92 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 54 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 23 | No. of Arom Bond | 0 |
nHA | 23 | APOL | 169.971 |
nHD | 15 | BPOL | 106.183 |
QED | 0.058 |
Synth | 6.872 |
Natural Product Likeliness | 1.987 |
NR-PPAR-gamma | 0.369 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.994 |
Pgp-sub | 0.04 |
HIA | 1 |
CACO-2 | -6.102 |
MDCK | 0.000499057 |
BBB | 0.161 |
PPB | 0.575785 |
VDSS | -0.314 |
FU | 0.111863 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.024 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.047 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.061 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0.002 |
CL | 0.164 |
T12 | 0.033 |
hERG | 0.023 |
Ames | 0.062 |
ROA | 0.139 |
SkinSen | 0.002 |
Carcinogencity | 0.004 |
EI | 0.001 |
Respiratory | 0.03 |
NR-Aromatase | 0.668 |
Antiviral | Yes |
Prediction | 0.833983 |