Chemoinformaics analysis of gypenoside ii
Molecular Weight | 1239.45 | nRot | 17 |
Heavy Atom Molecular Weight | 1136.63 | nRig | 51 |
Exact Molecular Weight | 1238.67 | nRing | 9 |
Solubility: LogS | -2.925 | nHRing | 5 |
Solubility: LogP | 2.211 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 188 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 86 | No. of Aromatic Carbocycles | 0 |
nHetero | 26 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 102 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 60 | No. of Saturated Rings | 9 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 26 | No. of Arom Bond | 0 |
nHA | 26 | APOL | 189.065 |
nHD | 16 | BPOL | 119.687 |
QED | 0.054 |
Synth | 7.323 |
Natural Product Likeliness | 1.911 |
NR-PPAR-gamma | 0.066 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.984 |
Pgp-sub | 0.114 |
HIA | 1 |
CACO-2 | -6.12 |
MDCK | 0.000395709 |
BBB | 0.005 |
PPB | 0.752451 |
VDSS | -0.466 |
FU | 0.11034 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.086 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.072 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.001 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.038 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.001 |
CL | -0.268 |
T12 | 0.576 |
hERG | 0.158 |
Ames | 0.059 |
ROA | 0.09 |
SkinSen | 0.893 |
Carcinogencity | 0.006 |
EI | 0.007 |
Respiratory | 0.364 |
NR-Aromatase | 0.643 |
Antiviral | Yes |
Prediction | 0.859536 |