Chemoinformaics analysis of Trifolioside II
Molecular Weight | 1119.17 | nRot | 22 |
Heavy Atom Molecular Weight | 1036.51 | nRig | 39 |
Exact Molecular Weight | 1118.5 | nRing | 6 |
Solubility: LogS | -2.602 | nHRing | 6 |
Solubility: LogP | -1.417 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 159 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 77 | No. of Aromatic Carbocycles | 0 |
nHetero | 28 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 82 | No. of Saturated Hetero Cycles | 6 |
No. of Carbon atom | 49 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 28 | No. of Arom Bond | 0 |
nHA | 28 | APOL | 158.963 |
nHD | 16 | BPOL | 103.095 |
QED | 0.045 |
Synth | 6.711 |
Natural Product Likeliness | 1.175 |
NR-PPAR-gamma | 0.012 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 1 |
HIA | 1 |
CACO-2 | -6.36 |
MDCK | 0.000711361 |
BBB | 0.442 |
PPB | 0.616017 |
VDSS | -0.384 |
FU | 0.33114 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.004 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.041 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.001 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.038 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0 |
CL | -0.527 |
T12 | 0.733 |
hERG | 0.239 |
Ames | 0.067 |
ROA | 0.021 |
SkinSen | 0.953 |
Carcinogencity | 0.003 |
EI | 0.016 |
Respiratory | 0.031 |
NR-Aromatase | 0.61 |
Antiviral | Yes |
Prediction | 0.692136 |