Chemoinformaics analysis of p-Hydroxyphenethyl trans-ferulate
Molecular Weight | 314.337 | nRot | 6 |
Heavy Atom Molecular Weight | 296.193 | nRig | 14 |
Exact Molecular Weight | 314.115 | nRing | 2 |
Solubility: LogS | -3.528 | nHRing | 0 |
Solubility: LogP | 3.227 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 46.0723 |
nHD | 2 | BPOL | 22.3977 |
QED | 0.633 |
Synth | 2.043 |
Natural Product Likeliness | 0.699 |
NR-PPAR-gamma | 0.88 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.017 |
Pgp-sub | 0.006 |
HIA | 0.012 |
CACO-2 | -4.796 |
MDCK | 0.0000202 |
BBB | 0.072 |
PPB | 0.983425 |
VDSS | 0.437 |
FU | 0.0143864 |
CYP1A2-inh | 0.974 |
CYP1A2-sub | 0.687 |
CYP2c19-inh | 0.963 |
CYP2c19-sub | 0.107 |
CYP2c9-inh | 0.897 |
CYP2c9-sub | 0.959 |
CYP2d6-inh | 0.891 |
CYP2d6-sub | 0.904 |
CYP3a4-inh | 0.828 |
CYP3a4-sub | 0.485 |
CL | 13.811 |
T12 | 0.931 |
hERG | 0.394 |
Ames | 0.272 |
ROA | 0.227 |
SkinSen | 0.958 |
Carcinogencity | 0.518 |
EI | 0.659 |
Respiratory | 0.246 |
NR-Aromatase | 0.723 |
Antiviral | Yes |
Prediction | 0.543169 |