Chemoinformaics analysis of 18-BETA-GLYCYRRHETIC ACID
Molecular Weight | 470.694 | nRot | 1 |
Heavy Atom Molecular Weight | 424.326 | nRig | 28 |
Exact Molecular Weight | 470.34 | nRing | 5 |
Solubility: LogS | -4.509 | nHRing | 0 |
Solubility: LogP | 4.849 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 83.9805 |
nHD | 2 | BPOL | 47.8835 |
QED | 0.426 |
Synth | 4.968 |
Natural Product Likeliness | 2.729 |
NR-PPAR-gamma | 0.985 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.043 |
Pgp-sub | 0.001 |
HIA | 0.022 |
CACO-2 | -5.415 |
MDCK | 0.0000161 |
BBB | 0.733 |
PPB | 0.930858 |
VDSS | 0.835 |
FU | 0.0445973 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.586 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.938 |
CYP2c9-inh | 0.138 |
CYP2c9-sub | 0.389 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.113 |
CYP3a4-inh | 0.199 |
CYP3a4-sub | 0.482 |
CL | 2.525 |
T12 | 0.065 |
hERG | 0.001 |
Ames | 0.126 |
ROA | 0.171 |
SkinSen | 0.019 |
Carcinogencity | 0.016 |
EI | 0.545 |
Respiratory | 0.971 |
NR-Aromatase | 0.747 |
Antiviral | No |
Prediction | 0.741164 |