Chemoinformaics analysis of LIQUIRITIN
Molecular Weight | 418.398 | nRot | 4 |
Heavy Atom Molecular Weight | 396.222 | nRig | 24 |
Exact Molecular Weight | 418.126 | nRing | 4 |
Solubility: LogS | -3.866 | nHRing | 2 |
Solubility: LogP | 0.14 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 9 | No. of Arom Bond | 12 |
nHA | 9 | APOL | 56.9574 |
nHD | 5 | BPOL | 28.1466 |
QED | 0.472 |
Synth | 3.856 |
Natural Product Likeliness | 1.913 |
NR-PPAR-gamma | 0.629 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.194 |
HIA | 0.83 |
CACO-2 | -6.188 |
MDCK | 0.0000294 |
BBB | 0.651 |
PPB | 0.776958 |
VDSS | 0.45 |
FU | 0.195039 |
CYP1A2-inh | 0.025 |
CYP1A2-sub | 0.043 |
CYP2c19-inh | 0.049 |
CYP2c19-sub | 0.207 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.869 |
CYP2d6-inh | 0.027 |
CYP2d6-sub | 0.518 |
CYP3a4-inh | 0.032 |
CYP3a4-sub | 0.198 |
CL | 4.42 |
T12 | 0.289 |
hERG | 0.031 |
Ames | 0.6 |
ROA | 0.333 |
SkinSen | 0.059 |
Carcinogencity | 0.926 |
EI | 0.013 |
Respiratory | 0.038 |
NR-Aromatase | 0.537 |
Antiviral | Yes |
Prediction | 0.565698 |