Chemoinformaics analysis of Fruticesaponin B
Molecular Weight | 957.117 | nRot | 10 |
Heavy Atom Molecular Weight | 880.509 | nRig | 46 |
Exact Molecular Weight | 956.498 | nRing | 8 |
Solubility: LogS | -2.724 | nHRing | 3 |
Solubility: LogP | 0.742 | No. of Aliphatic Rings | 8 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 143 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 67 | No. of Aromatic Carbocycles | 0 |
nHetero | 19 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 76 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 48 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 19 | No. of Arom Bond | 0 |
nHA | 18 | APOL | 146.074 |
nHD | 11 | BPOL | 88.3957 |
QED | 0.079 |
Synth | 6.41 |
Natural Product Likeliness | 2.367 |
NR-PPAR-gamma | 0.013 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.1 |
Pgp-sub | 0.148 |
HIA | 0.981 |
CACO-2 | -6.274 |
MDCK | 0.000179066 |
BBB | 0.016 |
PPB | 0.767129 |
VDSS | 0.444 |
FU | 0.121289 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.271 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.309 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.019 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.061 |
CYP3a4-inh | 0.038 |
CYP3a4-sub | 0.007 |
CL | 0.672 |
T12 | 0.703 |
hERG | 0.217 |
Ames | 0.074 |
ROA | 0.083 |
SkinSen | 0.173 |
Carcinogencity | 0.01 |
EI | 0.007 |
Respiratory | 0.43 |
NR-Aromatase | 0.684 |
Antiviral | Yes |
Prediction | 0.840237 |