Chemoinformaics analysis of Tragopogonsaponin O
Molecular Weight | 1253.39 | nRot | 15 |
Heavy Atom Molecular Weight | 1160.66 | nRig | 59 |
Exact Molecular Weight | 1252.59 | nRing | 10 |
Solubility: LogS | -3.086 | nHRing | 4 |
Solubility: LogP | 1.404 | No. of Aliphatic Rings | 9 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 180 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 88 | No. of Aromatic Carbocycles | 1 |
nHetero | 26 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 92 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 62 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 26 | No. of Arom Bond | 6 |
nHA | 25 | APOL | 185.737 |
nHD | 14 | BPOL | 110.523 |
QED | 0.058 |
Synth | 7.129 |
Natural Product Likeliness | 2.019 |
NR-PPAR-gamma | 0.967 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.431 |
Pgp-sub | 0.08 |
HIA | 0.999 |
CACO-2 | -6.363 |
MDCK | 0.000372776 |
BBB | 0.067 |
PPB | 0.760388 |
VDSS | -0.132 |
FU | 0.0876644 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.011 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.119 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.08 |
CYP3a4-inh | 0.017 |
CYP3a4-sub | 0.003 |
CL | 0.335 |
T12 | 0.01 |
hERG | 0.004 |
Ames | 0.054 |
ROA | 0.79 |
SkinSen | 0 |
Carcinogencity | 0.027 |
EI | 0.001 |
Respiratory | 0.007 |
NR-Aromatase | 0.821 |
Antiviral | Yes |
Prediction | 0.867013 |