Chemoinformaics analysis of Tragopogonsaponin A
Molecular Weight | 648.834 | nRot | 4 |
Heavy Atom Molecular Weight | 592.386 | nRig | 34 |
Exact Molecular Weight | 648.387 | nRing | 6 |
Solubility: LogS | -3.591 | nHRing | 1 |
Solubility: LogP | 3.906 | No. of Aliphatic Rings | 6 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 102 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 46 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 36 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 105.48 |
nHD | 6 | BPOL | 61.3876 |
QED | 0.192 |
Synth | 5.377 |
Natural Product Likeliness | 3.081 |
NR-PPAR-gamma | 0.979 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.806 |
CACO-2 | -5.861 |
MDCK | 0.0000298 |
BBB | 0.527 |
PPB | 0.924764 |
VDSS | 0.529 |
FU | 0.0824458 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.163 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.631 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.813 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.121 |
CYP3a4-inh | 0.027 |
CYP3a4-sub | 0.02 |
CL | 1.042 |
T12 | 0.047 |
hERG | 0.001 |
Ames | 0.034 |
ROA | 0.214 |
SkinSen | 0.005 |
Carcinogencity | 0.034 |
EI | 0.005 |
Respiratory | 0.907 |
NR-Aromatase | 0.882 |
Antiviral | Yes |
Prediction | 0.818756 |