Chemoinformaics analysis of Tanghinoside
Molecular Weight | 914.992 | nRot | 11 |
Heavy Atom Molecular Weight | 848.464 | nRig | 46 |
Exact Molecular Weight | 914.415 | nRing | 9 |
Solubility: LogS | -2.234 | nHRing | 5 |
Solubility: LogP | -0.651 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 130 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 64 | No. of Aromatic Carbocycles | 0 |
nHetero | 20 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 66 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 44 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 20 | No. of Arom Bond | 0 |
nHA | 20 | APOL | 133.528 |
nHD | 8 | BPOL | 85.3077 |
QED | 0.076 |
Synth | 6.916 |
Natural Product Likeliness | 2.421 |
NR-PPAR-gamma | 0.811 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.116 |
Pgp-sub | 0.554 |
HIA | 0.999 |
CACO-2 | -6.351 |
MDCK | 0.000210538 |
BBB | 0.107 |
PPB | 0.667286 |
VDSS | 0.034 |
FU | 0.255909 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.071 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.021 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.094 |
CYP3a4-inh | 0.017 |
CYP3a4-sub | 0.048 |
CL | 0.465 |
T12 | 0.025 |
hERG | 0.334 |
Ames | 0.092 |
ROA | 0.989 |
SkinSen | 0.008 |
Carcinogencity | 0.095 |
EI | 0.002 |
Respiratory | 0.957 |
NR-Aromatase | 0.89 |
Antiviral | Yes |
Prediction | 0.799603 |