Chemoinformaics analysis of alpha-Glycyrrhizin
Molecular Weight | 822.942 | nRot | 7 |
Heavy Atom Molecular Weight | 760.446 | nRig | 42 |
Exact Molecular Weight | 822.404 | nRing | 7 |
Solubility: LogS | -4.005 | nHRing | 2 |
Solubility: LogP | 2.586 | No. of Aliphatic Rings | 7 |
Acid Count | 3 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 120 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 58 | No. of Aromatic Carbocycles | 0 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 62 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 42 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 16 | No. of Arom Bond | 0 |
nHA | 13 | APOL | 124.313 |
nHD | 8 | BPOL | 72.6148 |
QED | 0.171 |
Synth | 5.929 |
Natural Product Likeliness | 2.52 |
NR-PPAR-gamma | 0.12 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.176 |
HIA | 0.961 |
CACO-2 | -6.574 |
MDCK | 0.0000376 |
BBB | 0.277 |
PPB | 0.751052 |
VDSS | 0.363 |
FU | 0.0944515 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.952 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.091 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.023 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.028 |
CYP3a4-inh | 0.038 |
CYP3a4-sub | 0.003 |
CL | 0.827 |
T12 | 0.772 |
hERG | 0.011 |
Ames | 0.071 |
ROA | 0.054 |
SkinSen | 0.016 |
Carcinogencity | 0.038 |
EI | 0.008 |
Respiratory | 0.941 |
NR-Aromatase | 0.296 |
Antiviral | Yes |
Prediction | 0.864002 |