Chemoinformaics analysis of heteroflavanone A
Molecular Weight | 360.362 | nRot | 5 |
Heavy Atom Molecular Weight | 340.202 | nRig | 18 |
Exact Molecular Weight | 360.121 | nRing | 3 |
Solubility: LogS | -4.725 | nHRing | 1 |
Solubility: LogP | 3.215 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | 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 | 50.6799 |
nHD | 1 | BPOL | 29.6121 |
QED | 0.877 |
Synth | 2.943 |
Natural Product Likeliness | 1.293 |
NR-PPAR-gamma | 0.812 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.146 |
Pgp-sub | 0.001 |
HIA | 0.016 |
CACO-2 | -4.737 |
MDCK | 0.000048 |
BBB | 0.03 |
PPB | 0.791274 |
VDSS | 0.679 |
FU | 0.185069 |
CYP1A2-inh | 0.469 |
CYP1A2-sub | 0.94 |
CYP2c19-inh | 0.884 |
CYP2c19-sub | 0.894 |
CYP2c9-inh | 0.812 |
CYP2c9-sub | 0.94 |
CYP2d6-inh | 0.518 |
CYP2d6-sub | 0.92 |
CYP3a4-inh | 0.895 |
CYP3a4-sub | 0.791 |
CL | 10.099 |
T12 | 0.266 |
hERG | 0.065 |
Ames | 0.14 |
ROA | 0.716 |
SkinSen | 0.296 |
Carcinogencity | 0.124 |
EI | 0.45 |
Respiratory | 0.934 |
NR-Aromatase | 0.611 |
Antiviral | Yes |
Prediction | 0.732869 |