Chemoinformaics analysis of Tragopogonsaponin J
Molecular Weight | 1121.28 | nRot | 13 |
Heavy Atom Molecular Weight | 1036.6 | nRig | 53 |
Exact Molecular Weight | 1120.55 | nRing | 9 |
Solubility: LogS | -3.323 | nHRing | 3 |
Solubility: LogP | 3.09 | No. of Aliphatic Rings | 8 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 163 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 79 | No. of Aromatic Carbocycles | 1 |
nHetero | 22 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 84 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 57 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 22 | No. of Arom Bond | 6 |
nHA | 21 | APOL | 168.845 |
nHD | 11 | BPOL | 100.761 |
QED | 0.076 |
Synth | 6.688 |
Natural Product Likeliness | 2.28 |
NR-PPAR-gamma | 0.977 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.663 |
Pgp-sub | 0.021 |
HIA | 0.996 |
CACO-2 | -5.877 |
MDCK | 0.000130412 |
BBB | 0.061 |
PPB | 0.867924 |
VDSS | 0.266 |
FU | 0.0844804 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.046 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.08 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.227 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.113 |
CYP3a4-inh | 0.055 |
CYP3a4-sub | 0.015 |
CL | 0.504 |
T12 | 0.031 |
hERG | 0.003 |
Ames | 0.065 |
ROA | 0.645 |
SkinSen | 0.001 |
Carcinogencity | 0.026 |
EI | 0.001 |
Respiratory | 0.024 |
NR-Aromatase | 0.803 |
Antiviral | Yes |
Prediction | 0.865095 |