Chemoinformaics analysis of Uralsaponin B
Molecular Weight | 822.942 | nRot | 7 |
Heavy Atom Molecular Weight | 760.446 | nRig | 42 |
Exact Molecular Weight | 822.404 | nRing | 7 |
Solubility: LogS | -3.356 | nHRing | 2 |
Solubility: LogP | 2.784 | No. of Aliphatic Rings | 7 |
Acid Count | 3 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 120 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 58 | No. of Aromatic Carbocycles | 0 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 62 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 42 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 16 | No. of Arom Bond | 0 |
nHA | 13 | APOL | 124.313 |
nHD | 8 | BPOL | 72.6148 |
QED | 0.135 |
Synth | 6.067 |
Natural Product Likeliness | 2.174 |
NR-PPAR-gamma | 0.984 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.007 |
HIA | 0.975 |
CACO-2 | -6.434 |
MDCK | 0.0000314 |
BBB | 0.079 |
PPB | 0.844535 |
VDSS | 0.364 |
FU | 0.107343 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.226 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.136 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.285 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.057 |
CYP3a4-inh | 0.016 |
CYP3a4-sub | 0.002 |
CL | 0.849 |
T12 | 0.091 |
hERG | 0.001 |
Ames | 0.083 |
ROA | 0.555 |
SkinSen | 0.002 |
Carcinogencity | 0.011 |
EI | 0.003 |
Respiratory | 0.339 |
NR-Aromatase | 0.736 |
Antiviral | Yes |
Prediction | 0.864002 |