Chemoinformaics analysis of 5, 7-dihydroxyflavanone
Molecular Weight | 568.751 | nRot | 19 |
Heavy Atom Molecular Weight | 520.367 | nRig | 19 |
Exact Molecular Weight | 568.34 | nRing | 3 |
Solubility: LogS | -4.555 | nHRing | 1 |
Solubility: LogP | 9.356 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 89 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 34 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 94.4001 |
nHD | 2 | BPOL | 55.0979 |
QED | 0.099 |
Synth | 3.177 |
Natural Product Likeliness | 0.917 |
NR-PPAR-gamma | 0.958 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.976 |
Pgp-sub | 0.029 |
HIA | 0.007 |
CACO-2 | -5.037 |
MDCK | 0.0000149 |
BBB | 0.02 |
PPB | 0.997266 |
VDSS | 0.676 |
FU | 0.00461541 |
CYP1A2-inh | 0.177 |
CYP1A2-sub | 0.22 |
CYP2c19-inh | 0.876 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.54 |
CYP2c9-sub | 0.993 |
CYP2d6-inh | 0.525 |
CYP2d6-sub | 0.607 |
CYP3a4-inh | 0.651 |
CYP3a4-sub | 0.083 |
CL | 5.985 |
T12 | 0.147 |
hERG | 0.071 |
Ames | 0.139 |
ROA | 0.874 |
SkinSen | 0.959 |
Carcinogencity | 0.053 |
EI | 0.769 |
Respiratory | 0.908 |
NR-Aromatase | 0.397 |
Antiviral | Yes |
Prediction | 0.683567 |