Chemoinformaics analysis of Agigenin
Molecular Weight | 257.333 | nRot | 0 |
Heavy Atom Molecular Weight | 238.181 | nRig | 24 |
Exact Molecular Weight | 257.142 | nRing | 4 |
Solubility: LogS | -3.801 | nHRing | 3 |
Solubility: LogP | 3.274 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 16 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 42.0931 |
nHD | 0 | BPOL | 23.3749 |
QED | 0.814 |
Synth | 5.155 |
Natural Product Likeliness | 1.798 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.013 |
Pgp-sub | 0.807 |
HIA | 0.01 |
CACO-2 | -4.94 |
MDCK | 0.0000129 |
BBB | 0.988 |
PPB | 0.813122 |
VDSS | 2.573 |
FU | 0.154673 |
CYP1A2-inh | 0.491 |
CYP1A2-sub | 0.918 |
CYP2c19-inh | 0.514 |
CYP2c19-sub | 0.839 |
CYP2c9-inh | 0.127 |
CYP2c9-sub | 0.868 |
CYP2d6-inh | 0.949 |
CYP2d6-sub | 0.918 |
CYP3a4-inh | 0.866 |
CYP3a4-sub | 0.692 |
CL | 13.771 |
T12 | 0.557 |
hERG | 0.258 |
Ames | 0.067 |
ROA | 0.916 |
SkinSen | 0.038 |
Carcinogencity | 0.513 |
EI | 0.017 |
Respiratory | 0.918 |
NR-Aromatase | 0.019 |
Antiviral | No |
Prediction | 0.619593 |