Chemoinformaics analysis of Licuraside
Molecular Weight | 550.513 | nRot | 9 |
Heavy Atom Molecular Weight | 520.273 | nRig | 25 |
Exact Molecular Weight | 550.169 | nRing | 4 |
Solubility: LogS | -2.351 | nHRing | 2 |
Solubility: LogP | -0.114 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 69 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 2 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 26 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 13 | No. of Arom Bond | 12 |
nHA | 13 | APOL | 73.8498 |
nHD | 8 | BPOL | 37.9082 |
QED | 0.134 |
Synth | 4.52 |
Natural Product Likeliness | 1.936 |
NR-PPAR-gamma | 0.494 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.836 |
HIA | 0.931 |
CACO-2 | -6.316 |
MDCK | 0.0000143 |
BBB | 0.46 |
PPB | 0.942502 |
VDSS | 0.521 |
FU | 0.0553717 |
CYP1A2-inh | 0.029 |
CYP1A2-sub | 0.03 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.187 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.178 |
CYP3a4-inh | 0.066 |
CYP3a4-sub | 0.068 |
CL | 1.825 |
T12 | 0.526 |
hERG | 0.058 |
Ames | 0.702 |
ROA | 0.086 |
SkinSen | 0.235 |
Carcinogencity | 0.741 |
EI | 0.009 |
Respiratory | 0.045 |
NR-Aromatase | 0.937 |
Antiviral | Yes |
Prediction | 0.901289 |