Chemoinformaics analysis of 8-Epiloganin
Molecular Weight | 390.385 | nRot | 4 |
Heavy Atom Molecular Weight | 364.177 | nRig | 17 |
Exact Molecular Weight | 390.153 | nRing | 3 |
Solubility: LogS | -0.913 | nHRing | 2 |
Solubility: LogP | -0.09 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 17 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 53.7466 |
nHD | 5 | BPOL | 33.8954 |
QED | 0.336 |
Synth | 4.69 |
Natural Product Likeliness | 2.766 |
NR-PPAR-gamma | 0.001 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.122 |
HIA | 0.879 |
CACO-2 | -5.88 |
MDCK | 0.000113916 |
BBB | 0.241 |
PPB | 0.21178 |
VDSS | 0.333 |
FU | 0.508234 |
CYP1A2-inh | 0.019 |
CYP1A2-sub | 0.706 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.63 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.034 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.081 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.096 |
CL | 2.172 |
T12 | 0.915 |
hERG | 0.03 |
Ames | 0.08 |
ROA | 0.028 |
SkinSen | 0.284 |
Carcinogencity | 0.924 |
EI | 0.155 |
Respiratory | 0.957 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.669508 |