Chemoinformaics analysis of Tussilagine
Molecular Weight | 199.25 | nRot | 1 |
Heavy Atom Molecular Weight | 182.114 | nRig | 10 |
Exact Molecular Weight | 199.121 | nRing | 2 |
Solubility: LogS | -0.257 | nHRing | 2 |
Solubility: LogP | 0.32 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 10 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 31.5415 |
nHD | 1 | BPOL | 21.3685 |
QED | 0.604 |
Synth | 3.79 |
Natural Product Likeliness | 1.454 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0.133 |
HIA | 0.008 |
CACO-2 | -4.562 |
MDCK | 0.0000943 |
BBB | 0.378 |
PPB | 0.131992 |
VDSS | 1.028 |
FU | 0.827952 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.099 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.896 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.111 |
CYP2d6-inh | 0.026 |
CYP2d6-sub | 0.768 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0.271 |
CL | 8.564 |
T12 | 0.504 |
hERG | 0.01 |
Ames | 0.012 |
ROA | 0.034 |
SkinSen | 0.084 |
Carcinogencity | 0.044 |
EI | 0.05 |
Respiratory | 0.411 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.876904 |