Chemoinformaics analysis of Caffeic acid ethyl ester
Molecular Weight | 208.213 | nRot | 3 |
Heavy Atom Molecular Weight | 196.117 | nRig | 8 |
Exact Molecular Weight | 208.074 | nRing | 1 |
Solubility: LogS | -1.661 | nHRing | 0 |
Solubility: LogP | 2.383 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | 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 | 29.5795 |
nHD | 2 | BPOL | 14.6425 |
QED | 0.45 |
Synth | 2.021 |
Natural Product Likeliness | 0.809 |
NR-PPAR-gamma | 0.76 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.019 |
HIA | 0.009 |
CACO-2 | -4.62 |
MDCK | 0.0000226 |
BBB | 0.197 |
PPB | 0.922586 |
VDSS | 0.357 |
FU | 0.0623616 |
CYP1A2-inh | 0.964 |
CYP1A2-sub | 0.186 |
CYP2c19-inh | 0.513 |
CYP2c19-sub | 0.081 |
CYP2c9-inh | 0.612 |
CYP2c9-sub | 0.868 |
CYP2d6-inh | 0.424 |
CYP2d6-sub | 0.671 |
CYP3a4-inh | 0.457 |
CYP3a4-sub | 0.246 |
CL | 15.766 |
T12 | 0.922 |
hERG | 0.033 |
Ames | 0.285 |
ROA | 0.741 |
SkinSen | 0.947 |
Carcinogencity | 0.54 |
EI | 0.909 |
Respiratory | 0.161 |
NR-Aromatase | 0.195 |
Antiviral | No |
Prediction | 0.634818 |