Chemoinformaics analysis of SOYASAPONIN-BETA-A
Molecular Weight | 1039.22 | nRot | 10 |
Heavy Atom Molecular Weight | 956.563 | nRig | 53 |
Exact Molecular Weight | 1038.54 | nRing | 9 |
Solubility: LogS | -3.454 | nHRing | 4 |
Solubility: LogP | 2.777 | No. of Aliphatic Rings | 9 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 155 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 73 | No. of Aromatic Carbocycles | 0 |
nHetero | 20 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 82 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 53 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 20 | No. of Arom Bond | 0 |
nHA | 19 | APOL | 159.227 |
nHD | 10 | BPOL | 97.887 |
QED | 0.085 |
Synth | 6.855 |
Natural Product Likeliness | 2.274 |
NR-PPAR-gamma | 0.959 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.987 |
Pgp-sub | 0.001 |
HIA | 0.953 |
CACO-2 | -5.6 |
MDCK | 0.000104836 |
BBB | 0.077 |
PPB | 0.801653 |
VDSS | 0.195 |
FU | 0.0876275 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.269 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.261 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.025 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.087 |
CYP3a4-inh | 0.016 |
CYP3a4-sub | 0.025 |
CL | 0.152 |
T12 | 0.032 |
hERG | 0.001 |
Ames | 0.14 |
ROA | 0.582 |
SkinSen | 0.003 |
Carcinogencity | 0.088 |
EI | 0.001 |
Respiratory | 0.223 |
NR-Aromatase | 0.711 |
Antiviral | Yes |
Prediction | 0.851669 |