Chemoinformaics analysis of Isoflavanones
Molecular Weight | 224.259 | nRot | 1 |
Heavy Atom Molecular Weight | 212.163 | nRig | 18 |
Exact Molecular Weight | 224.084 | nRing | 3 |
Solubility: LogS | -4.28 | nHRing | 1 |
Solubility: LogP | 3.246 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 2 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 2 | No. of Arom Bond | 12 |
nHA | 2 | APOL | 34.6555 |
nHD | 0 | BPOL | 14.6425 |
QED | 0.744 |
Synth | 2.349 |
Natural Product Likeliness | 0.687 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.156 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.674 |
MDCK | 0.000022 |
BBB | 0.457 |
PPB | 0.976837 |
VDSS | 0.842 |
FU | 0.0192542 |
CYP1A2-inh | 0.938 |
CYP1A2-sub | 0.854 |
CYP2c19-inh | 0.954 |
CYP2c19-sub | 0.366 |
CYP2c9-inh | 0.807 |
CYP2c9-sub | 0.521 |
CYP2d6-inh | 0.171 |
CYP2d6-sub | 0.788 |
CYP3a4-inh | 0.491 |
CYP3a4-sub | 0.405 |
CL | 2.932 |
T12 | 0.139 |
hERG | 0.029 |
Ames | 0.866 |
ROA | 0.821 |
SkinSen | 0.137 |
Carcinogencity | 0.65 |
EI | 0.223 |
Respiratory | 0.029 |
NR-Aromatase | 0.036 |
Antiviral | No |
Prediction | 0.777786 |