Chemoinformaics analysis of gigantea saponin 2
Molecular Weight | 1793.9 | nRot | 22 |
Heavy Atom Molecular Weight | 1660.85 | nRig | 80 |
Exact Molecular Weight | 1792.81 | nRing | 14 |
Solubility: LogS | -2.441 | nHRing | 9 |
Solubility: LogP | 0.147 | No. of Aliphatic Rings | 14 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 256 | No. of Aliphatic Hetero Cycles | 9 |
No. of Heavy Atom | 124 | No. of Aromatic Carbocycles | 0 |
nHetero | 43 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 132 | No. of Saturated Hetero Cycles | 9 |
No. of Carbon atom | 81 | 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 | 257.773 |
nHD | 24 | BPOL | 164.539 |
QED | 0.027 |
Synth | 8.055 |
Natural Product Likeliness | 1.593 |
NR-PPAR-gamma | 0.006 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 1 |
HIA | 1 |
CACO-2 | -6.536 |
MDCK | 0.00171812 |
BBB | 0.206 |
PPB | 0.502644 |
VDSS | -0.805 |
FU | 0.274264 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.066 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.048 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.016 |
CYP3a4-inh | 0.02 |
CYP3a4-sub | 0 |
CL | -2.403 |
T12 | 0.811 |
hERG | 0.359 |
Ames | 0.032 |
ROA | 0.038 |
SkinSen | 0.243 |
Carcinogencity | 0.003 |
EI | 0.004 |
Respiratory | 0.06 |
NR-Aromatase | 0.586 |
Antiviral | Yes |
Prediction | 0.824453 |