Chemoinformaics analysis of Apioglycyrrhizin
Molecular Weight | 778.933 | nRot | 7 |
Heavy Atom Molecular Weight | 716.437 | nRig | 40 |
Exact Molecular Weight | 778.414 | nRing | 7 |
Solubility: LogS | -3.317 | nHRing | 2 |
Solubility: LogP | 3.15 | No. of Aliphatic Rings | 7 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 117 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 55 | No. of Aromatic Carbocycles | 0 |
nHetero | 14 | 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 | 41 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 14 | No. of Arom Bond | 0 |
nHA | 12 | APOL | 121.039 |
nHD | 7 | BPOL | 71.7468 |
QED | 0.146 |
Synth | 6.035 |
Natural Product Likeliness | 2.679 |
NR-PPAR-gamma | 0.985 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.026 |
Pgp-sub | 0.007 |
HIA | 0.914 |
CACO-2 | -5.98 |
MDCK | 0.00000972 |
BBB | 0.136 |
PPB | 0.872191 |
VDSS | 0.385 |
FU | 0.107814 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.888 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.396 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.063 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.06 |
CYP3a4-inh | 0.041 |
CYP3a4-sub | 0.025 |
CL | 1.306 |
T12 | 0.074 |
hERG | 0.001 |
Ames | 0.153 |
ROA | 0.519 |
SkinSen | 0.003 |
Carcinogencity | 0.012 |
EI | 0.004 |
Respiratory | 0.633 |
NR-Aromatase | 0.871 |
Antiviral | Yes |
Prediction | 0.861991 |