Chemoinformaics analysis of Licuroside
Molecular Weight | 550.513 | nRot | 9 |
Heavy Atom Molecular Weight | 520.273 | nRig | 25 |
Exact Molecular Weight | 550.169 | nRing | 4 |
Solubility: LogS | -3.35 | nHRing | 2 |
Solubility: LogP | -0.152 | 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 | 4.505 |
Natural Product Likeliness | 1.946 |
NR-PPAR-gamma | 0.855 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.459 |
HIA | 0.955 |
CACO-2 | -6.068 |
MDCK | 0.000013 |
BBB | 0.457 |
PPB | 0.856508 |
VDSS | 0.475 |
FU | 0.101146 |
CYP1A2-inh | 0.035 |
CYP1A2-sub | 0.024 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.053 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.35 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.161 |
CYP3a4-inh | 0.342 |
CYP3a4-sub | 0.048 |
CL | 1.724 |
T12 | 0.48 |
hERG | 0.068 |
Ames | 0.597 |
ROA | 0.043 |
SkinSen | 0.087 |
Carcinogencity | 0.835 |
EI | 0.011 |
Respiratory | 0.018 |
NR-Aromatase | 0.946 |
Antiviral | Yes |
Prediction | 0.868262 |