Chemoinformaics analysis of Soyasapogenol A
Molecular Weight | 474.726 | nRot | 1 |
Heavy Atom Molecular Weight | 424.326 | nRig | 26 |
Exact Molecular Weight | 474.371 | nRing | 5 |
Solubility: LogS | -4.239 | nHRing | 0 |
Solubility: LogP | 4.419 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 86.6477 |
nHD | 4 | BPOL | 50.1604 |
QED | 0.399 |
Synth | 5.042 |
Natural Product Likeliness | 3.108 |
NR-PPAR-gamma | 0.094 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.821 |
Pgp-sub | 0.003 |
HIA | 0.006 |
CACO-2 | -4.94 |
MDCK | 0.0000138 |
BBB | 0.381 |
PPB | 0.922613 |
VDSS | 0.853 |
FU | 0.0472069 |
CYP1A2-inh | 0.012 |
CYP1A2-sub | 0.145 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.868 |
CYP2c9-inh | 0.06 |
CYP2c9-sub | 0.058 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.089 |
CYP3a4-inh | 0.52 |
CYP3a4-sub | 0.31 |
CL | 5.491 |
T12 | 0.223 |
hERG | 0.065 |
Ames | 0.007 |
ROA | 0.756 |
SkinSen | 0.406 |
Carcinogencity | 0.121 |
EI | 0.016 |
Respiratory | 0.983 |
NR-Aromatase | 0.693 |
Antiviral | No |
Prediction | 0.686092 |