Chemoinformaics analysis of Smilageninoside
Molecular Weight | 740.928 | nRot | 6 |
Heavy Atom Molecular Weight | 676.416 | nRig | 42 |
Exact Molecular Weight | 740.435 | nRing | 8 |
Solubility: LogS | -3.847 | nHRing | 4 |
Solubility: LogP | 2.055 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 116 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 52 | No. of Aromatic Carbocycles | 0 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 64 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 39 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 13 | No. of Arom Bond | 0 |
nHA | 13 | APOL | 118.231 |
nHD | 7 | BPOL | 74.6212 |
QED | 0.194 |
Synth | 6.198 |
Natural Product Likeliness | 2.567 |
NR-PPAR-gamma | 0.522 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.992 |
Pgp-sub | 0.156 |
HIA | 0.925 |
CACO-2 | -5.554 |
MDCK | 0.000097 |
BBB | 0.013 |
PPB | 0.902756 |
VDSS | 0.407 |
FU | 0.0462813 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.747 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.282 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.012 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.114 |
CYP3a4-inh | 0.026 |
CYP3a4-sub | 0.118 |
CL | 1.555 |
T12 | 0.646 |
hERG | 0.524 |
Ames | 0.102 |
ROA | 0.112 |
SkinSen | 0.943 |
Carcinogencity | 0.128 |
EI | 0.008 |
Respiratory | 0.977 |
NR-Aromatase | 0.636 |
Antiviral | Yes |
Prediction | 0.864961 |