Chemoinformaics analysis of PrenylApigenin
Molecular Weight | 338.359 | nRot | 3 |
Heavy Atom Molecular Weight | 320.215 | nRig | 19 |
Exact Molecular Weight | 338.115 | nRing | 3 |
Solubility: LogS | -3.317 | nHRing | 1 |
Solubility: LogP | 4.584 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 5 | No. of Arom Bond | 17 |
nHA | 5 | APOL | 49.4123 |
nHD | 3 | BPOL | 20.6617 |
QED | 0.626 |
Synth | 2.651 |
Natural Product Likeliness | 1.835 |
NR-PPAR-gamma | 0.963 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.011 |
Pgp-sub | 0.7 |
HIA | 0.007 |
CACO-2 | -4.858 |
MDCK | 0.0000135 |
BBB | 0.015 |
PPB | 0.978667 |
VDSS | 0.705 |
FU | 0.0328662 |
CYP1A2-inh | 0.968 |
CYP1A2-sub | 0.158 |
CYP2c19-inh | 0.937 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0.841 |
CYP2c9-sub | 0.953 |
CYP2d6-inh | 0.912 |
CYP2d6-sub | 0.535 |
CYP3a4-inh | 0.72 |
CYP3a4-sub | 0.098 |
CL | 7.681 |
T12 | 0.798 |
hERG | 0.021 |
Ames | 0.606 |
ROA | 0.097 |
SkinSen | 0.836 |
Carcinogencity | 0.189 |
EI | 0.906 |
Respiratory | 0.21 |
NR-Aromatase | 0.94 |
Antiviral | Yes |
Prediction | 0.763683 |