Chemoinformaics analysis of LIQUIRITIC-ACID
Molecular Weight | 484.677 | nRot | 1 |
Heavy Atom Molecular Weight | 440.325 | nRig | 30 |
Exact Molecular Weight | 484.319 | nRing | 6 |
Solubility: LogS | -4.672 | nHRing | 1 |
Solubility: LogP | 4.226 | No. of Aliphatic Rings | 6 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 83.4489 |
nHD | 2 | BPOL | 47.6131 |
QED | 0.477 |
Synth | 6.063 |
Natural Product Likeliness | 2.684 |
NR-PPAR-gamma | 0.994 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.123 |
Pgp-sub | 0.002 |
HIA | 0.028 |
CACO-2 | -5.398 |
MDCK | 0.0000258 |
BBB | 0.325 |
PPB | 0.906712 |
VDSS | 0.702 |
FU | 0.0676117 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.494 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.937 |
CYP2c9-inh | 0.104 |
CYP2c9-sub | 0.302 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.137 |
CYP3a4-inh | 0.194 |
CYP3a4-sub | 0.457 |
CL | 9.885 |
T12 | 0.045 |
hERG | 0.001 |
Ames | 0.071 |
ROA | 0.781 |
SkinSen | 0.054 |
Carcinogencity | 0.024 |
EI | 0.242 |
Respiratory | 0.962 |
NR-Aromatase | 0.847 |
Antiviral | Yes |
Prediction | 0.703161 |