Chemoinformaics analysis of gigantea saponin 1
Molecular Weight | 1779.88 | nRot | 23 |
Heavy Atom Molecular Weight | 1648.84 | nRig | 79 |
Exact Molecular Weight | 1778.8 | nRing | 14 |
Solubility: LogS | -2.403 | nHRing | 9 |
Solubility: LogP | -0.049 | No. of Aliphatic Rings | 14 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 253 | No. of Aliphatic Hetero Cycles | 9 |
No. of Heavy Atom | 123 | No. of Aromatic Carbocycles | 0 |
nHetero | 43 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 130 | No. of Saturated Hetero Cycles | 9 |
No. of Carbon atom | 80 | No. of Saturated Rings | 13 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 43 | No. of Arom Bond | 0 |
nHA | 43 | APOL | 254.769 |
nHD | 24 | BPOL | 162.533 |
QED | 0.026 |
Synth | 8.056 |
Natural Product Likeliness | 1.606 |
NR-PPAR-gamma | 0.007 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 1 |
HIA | 1 |
CACO-2 | -6.635 |
MDCK | 0.000979225 |
BBB | 0.293 |
PPB | 0.482896 |
VDSS | -0.791 |
FU | 0.278139 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.066 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.046 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.013 |
CYP3a4-inh | 0.028 |
CYP3a4-sub | 0 |
CL | -2.184 |
T12 | 0.857 |
hERG | 0.411 |
Ames | 0.029 |
ROA | 0.027 |
SkinSen | 0.174 |
Carcinogencity | 0.003 |
EI | 0.003 |
Respiratory | 0.054 |
NR-Aromatase | 0.631 |
Antiviral | Yes |
Prediction | 0.824453 |