Chemoinformaics analysis of EICOSYL-FERULATE
Molecular Weight | 474.726 | nRot | 22 |
Heavy Atom Molecular Weight | 424.326 | nRig | 8 |
Exact Molecular Weight | 474.371 | nRing | 1 |
Solubility: LogS | -7.011 | nHRing | 0 |
Solubility: LogP | 10.178 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 86.6477 |
nHD | 1 | BPOL | 54.5004 |
QED | 0.103 |
Synth | 2.3 |
Natural Product Likeliness | 0.447 |
NR-PPAR-gamma | 0.843 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.471 |
Pgp-sub | 0.362 |
HIA | 0.003 |
CACO-2 | -5.189 |
MDCK | 0.0000133 |
BBB | 0.013 |
PPB | 0.999828 |
VDSS | 5.819 |
FU | 0.00845315 |
CYP1A2-inh | 0.101 |
CYP1A2-sub | 0.173 |
CYP2c19-inh | 0.288 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.074 |
CYP2c9-sub | 0.985 |
CYP2d6-inh | 0.451 |
CYP2d6-sub | 0.394 |
CYP3a4-inh | 0.267 |
CYP3a4-sub | 0.06 |
CL | 5.285 |
T12 | 0.167 |
hERG | 0.938 |
Ames | 0.012 |
ROA | 0.023 |
SkinSen | 0.984 |
Carcinogencity | 0.044 |
EI | 0.902 |
Respiratory | 0.79 |
NR-Aromatase | 0.355 |
Antiviral | No |
Prediction | 0.580832 |