Chemoinformaics analysis of gigantea saponin 4
Molecular Weight | 1956.05 | nRot | 25 |
Heavy Atom Molecular Weight | 1812.91 | nRig | 86 |
Exact Molecular Weight | 1954.87 | nRing | 15 |
Solubility: LogS | -2.165 | nHRing | 10 |
Solubility: LogP | -0.466 | No. of Aliphatic Rings | 15 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 277 | No. of Aliphatic Hetero Cycles | 10 |
No. of Heavy Atom | 135 | No. of Aromatic Carbocycles | 0 |
nHetero | 48 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 142 | No. of Saturated Hetero Cycles | 10 |
No. of Carbon atom | 87 | No. of Saturated Rings | 14 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 48 | No. of Arom Bond | 0 |
nHA | 48 | APOL | 278.471 |
nHD | 27 | BPOL | 178.043 |
QED | 0.023 |
Synth | 8.412 |
Natural Product Likeliness | 1.533 |
NR-PPAR-gamma | 0.004 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 1 |
HIA | 1 |
CACO-2 | -6.65 |
MDCK | 0.00299599 |
BBB | 0.357 |
PPB | 0.461828 |
VDSS | -0.982 |
FU | 0.292889 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.024 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.043 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.011 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0 |
CL | -2.904 |
T12 | 0.844 |
hERG | 0.429 |
Ames | 0.023 |
ROA | 0.024 |
SkinSen | 0.34 |
Carcinogencity | 0.002 |
EI | 0.004 |
Respiratory | 0.038 |
NR-Aromatase | 0.52 |
Antiviral | Yes |
Prediction | 0.841587 |