Chemoinformaics analysis of Mi-saponin B
Molecular Weight | 1355.48 | nRot | 15 |
Heavy Atom Molecular Weight | 1252.66 | nRig | 62 |
Exact Molecular Weight | 1354.64 | nRing | 11 |
Solubility: LogS | -3.072 | nHRing | 6 |
Solubility: LogP | -0.039 | No. of Aliphatic Rings | 11 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 196 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 94 | No. of Aromatic Carbocycles | 0 |
nHetero | 31 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 102 | No. of Saturated Hetero Cycles | 6 |
No. of Carbon atom | 63 | No. of Saturated Rings | 10 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 31 | No. of Arom Bond | 0 |
nHA | 31 | APOL | 198.085 |
nHD | 18 | BPOL | 124.027 |
QED | 0.041 |
Synth | 7.864 |
Natural Product Likeliness | 2.091 |
NR-PPAR-gamma | 0.061 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.11 |
Pgp-sub | 0.986 |
HIA | 1 |
CACO-2 | -6.604 |
MDCK | 0.000398199 |
BBB | 0.276 |
PPB | 0.470583 |
VDSS | -0.271 |
FU | 0.237296 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.189 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.001 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.021 |
CYP3a4-inh | 0.059 |
CYP3a4-sub | 0.002 |
CL | -0.54 |
T12 | 0.794 |
hERG | 0.324 |
Ames | 0.038 |
ROA | 0.04 |
SkinSen | 0.02 |
Carcinogencity | 0.034 |
EI | 0.004 |
Respiratory | 0.046 |
NR-Aromatase | 0.644 |
Antiviral | Yes |
Prediction | 0.83004 |