Chemoinformaics analysis of 3,5,7-TRIHYDROXY-2-(3-HYDROXY-4-METHOXYPHENYL)CHROMEN-4-ONE
Molecular Weight | 316.265 | nRot | 2 |
Heavy Atom Molecular Weight | 304.169 | nRig | 18 |
Exact Molecular Weight | 316.058 | nRing | 3 |
Solubility: LogS | -3.74 | nHRing | 1 |
Solubility: LogP | 2.553 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 7 | No. of Arom Bond | 17 |
nHA | 7 | APOL | 40.3355 |
nHD | 4 | BPOL | 16.3785 |
QED | 0.572 |
Synth | 2.47 |
Natural Product Likeliness | 1.545 |
NR-PPAR-gamma | 0.957 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.048 |
HIA | 0.024 |
CACO-2 | -5.064 |
MDCK | 0.00000945 |
BBB | 0.005 |
PPB | 0.962908 |
VDSS | 0.646 |
FU | 0.0809291 |
CYP1A2-inh | 0.963 |
CYP1A2-sub | 0.774 |
CYP2c19-inh | 0.123 |
CYP2c19-sub | 0.049 |
CYP2c9-inh | 0.675 |
CYP2c9-sub | 0.829 |
CYP2d6-inh | 0.601 |
CYP2d6-sub | 0.289 |
CYP3a4-inh | 0.542 |
CYP3a4-sub | 0.088 |
CL | 7.014 |
T12 | 0.914 |
hERG | 0.058 |
Ames | 0.611 |
ROA | 0.07 |
SkinSen | 0.785 |
Carcinogencity | 0.036 |
EI | 0.916 |
Respiratory | 0.136 |
NR-Aromatase | 0.898 |
Antiviral | Yes |
Prediction | 0.788293 |