Chemoinformaics analysis of Taraxacin
Molecular Weight | 242.274 | nRot | 0 |
Heavy Atom Molecular Weight | 228.162 | nRig | 16 |
Exact Molecular Weight | 242.094 | nRing | 3 |
Solubility: LogS | -3.769 | nHRing | 1 |
Solubility: LogP | 3.203 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 36.7911 |
nHD | 0 | BPOL | 17.5169 |
QED | 0.749 |
Synth | 4.028 |
Natural Product Likeliness | 1.007 |
NR-PPAR-gamma | 0.272 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.102 |
HIA | 0.006 |
CACO-2 | -4.939 |
MDCK | 0.0000199 |
BBB | 0.004 |
PPB | 0.934338 |
VDSS | 1.345 |
FU | 0.0436449 |
CYP1A2-inh | 0.966 |
CYP1A2-sub | 0.553 |
CYP2c19-inh | 0.161 |
CYP2c19-sub | 0.802 |
CYP2c9-inh | 0.209 |
CYP2c9-sub | 0.213 |
CYP2d6-inh | 0.057 |
CYP2d6-sub | 0.193 |
CYP3a4-inh | 0.047 |
CYP3a4-sub | 0.245 |
CL | 4.751 |
T12 | 0.856 |
hERG | 0.001 |
Ames | 0.234 |
ROA | 0.882 |
SkinSen | 0.826 |
Carcinogencity | 0.894 |
EI | 0.095 |
Respiratory | 0.971 |
NR-Aromatase | 0.846 |
Antiviral | No |
Prediction | 0.625999 |