Chemoinformaics analysis of TRAGOPOGONOSIDE E
Molecular Weight | 1105.23 | nRot | 11 |
Heavy Atom Molecular Weight | 1020.56 | nRig | 52 |
Exact Molecular Weight | 1104.54 | nRing | 9 |
Solubility: LogS | -2.658 | nHRing | 4 |
Solubility: LogP | 0.539 | No. of Aliphatic Rings | 9 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 161 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 77 | No. of Aromatic Carbocycles | 0 |
nHetero | 24 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 84 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 53 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 24 | No. of Arom Bond | 0 |
nHA | 23 | APOL | 163.769 |
nHD | 14 | BPOL | 99.8934 |
QED | 0.059 |
Synth | 6.866 |
Natural Product Likeliness | 2.279 |
NR-PPAR-gamma | 0.074 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.188 |
Pgp-sub | 0.273 |
HIA | 0.991 |
CACO-2 | -6.457 |
MDCK | 0.000216823 |
BBB | 0.205 |
PPB | 0.585475 |
VDSS | 0.076 |
FU | 0.179098 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.021 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.016 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.058 |
CYP3a4-inh | 0.026 |
CYP3a4-sub | 0.001 |
CL | -0.018 |
T12 | 0.708 |
hERG | 0.059 |
Ames | 0.093 |
ROA | 0.126 |
SkinSen | 0.057 |
Carcinogencity | 0.027 |
EI | 0.007 |
Respiratory | 0.517 |
NR-Aromatase | 0.701 |
Antiviral | Yes |
Prediction | 0.81164 |