Chemoinformaics analysis of Eupafolin
Molecular Weight | 316.265 | nRot | 2 |
Heavy Atom Molecular Weight | 304.169 | nRig | 18 |
Exact Molecular Weight | 316.058 | nRing | 3 |
Solubility: LogS | -3.635 | nHRing | 1 |
Solubility: LogP | 2.742 | 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 | 0.535 |
Synth | 2.544 |
Natural Product Likeliness | 1.557 |
NR-PPAR-gamma | 0.964 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.011 |
Pgp-sub | 0.581 |
HIA | 0.067 |
CACO-2 | -5.047 |
MDCK | 0.0000107 |
BBB | 0.002 |
PPB | 0.949066 |
VDSS | 0.538 |
FU | 0.111946 |
CYP1A2-inh | 0.956 |
CYP1A2-sub | 0.82 |
CYP2c19-inh | 0.073 |
CYP2c19-sub | 0.053 |
CYP2c9-inh | 0.615 |
CYP2c9-sub | 0.719 |
CYP2d6-inh | 0.362 |
CYP2d6-sub | 0.323 |
CYP3a4-inh | 0.267 |
CYP3a4-sub | 0.104 |
CL | 6.273 |
T12 | 0.904 |
hERG | 0.116 |
Ames | 0.542 |
ROA | 0.051 |
SkinSen | 0.939 |
Carcinogencity | 0.08 |
EI | 0.93 |
Respiratory | 0.217 |
NR-Aromatase | 0.879 |
Antiviral | Yes |
Prediction | 0.793801 |