Chemoinformaics analysis of ferulic acid ester
Molecular Weight | 602.9 | nRot | 8 |
Heavy Atom Molecular Weight | 544.436 | nRig | 31 |
Exact Molecular Weight | 602.434 | nRing | 6 |
Solubility: LogS | -7.094 | nHRing | 0 |
Solubility: LogP | 9.319 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 102 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 58 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 40 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 108.682 |
nHD | 1 | BPOL | 62.526 |
QED | 0.183 |
Synth | 5.54 |
Natural Product Likeliness | 2.682 |
NR-PPAR-gamma | 0.931 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.977 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -5.019 |
MDCK | 0.0000194 |
BBB | 0.017 |
PPB | 0.97951 |
VDSS | 2.605 |
FU | 0.0256928 |
CYP1A2-inh | 0.044 |
CYP1A2-sub | 0.264 |
CYP2c19-inh | 0.238 |
CYP2c19-sub | 0.906 |
CYP2c9-inh | 0.165 |
CYP2c9-sub | 0.901 |
CYP2d6-inh | 0.56 |
CYP2d6-sub | 0.786 |
CYP3a4-inh | 0.75 |
CYP3a4-sub | 0.715 |
CL | 9.067 |
T12 | 0.028 |
hERG | 0.952 |
Ames | 0.003 |
ROA | 0.112 |
SkinSen | 0.968 |
Carcinogencity | 0.046 |
EI | 0.044 |
Respiratory | 0.897 |
NR-Aromatase | 0.572 |
Antiviral | Yes |
Prediction | 0.794958 |