Chemoinformaics analysis of Mi-saponin A
Molecular Weight | 1223.36 | nRot | 12 |
Heavy Atom Molecular Weight | 1128.61 | nRig | 57 |
Exact Molecular Weight | 1222.6 | nRing | 10 |
Solubility: LogS | -2.926 | nHRing | 5 |
Solubility: LogP | 1.17 | No. of Aliphatic Rings | 10 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 179 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 85 | No. of Aromatic Carbocycles | 0 |
nHetero | 27 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 94 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 58 | No. of Saturated Rings | 9 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 27 | No. of Arom Bond | 0 |
nHA | 27 | APOL | 181.193 |
nHD | 16 | BPOL | 112.529 |
QED | 0.05 |
Synth | 7.404 |
Natural Product Likeliness | 2.109 |
NR-PPAR-gamma | 0.013 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.011 |
Pgp-sub | 0.998 |
HIA | 0.998 |
CACO-2 | -6.397 |
MDCK | 0.000335938 |
BBB | 0.17 |
PPB | 0.508232 |
VDSS | -0.081 |
FU | 0.2302 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.279 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.088 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.002 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.029 |
CYP3a4-inh | 0.066 |
CYP3a4-sub | 0.001 |
CL | -0.316 |
T12 | 0.681 |
hERG | 0.221 |
Ames | 0.07 |
ROA | 0.058 |
SkinSen | 0.033 |
Carcinogencity | 0.013 |
EI | 0.006 |
Respiratory | 0.301 |
NR-Aromatase | 0.679 |
Antiviral | Yes |
Prediction | 0.83907 |