Chemoinformaics analysis of p-methoxycinnamic acid-ethyl-ester
Molecular Weight | 206.241 | nRot | 4 |
Heavy Atom Molecular Weight | 192.129 | nRig | 8 |
Exact Molecular Weight | 206.094 | nRing | 1 |
Solubility: LogS | -3.673 | nHRing | 0 |
Solubility: LogP | 2.741 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 31.7811 |
nHD | 0 | BPOL | 18.3849 |
QED | 0.56 |
Synth | 1.636 |
Natural Product Likeliness | 0.061 |
NR-PPAR-gamma | 0.613 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.107 |
Pgp-sub | 0.07 |
HIA | 0.004 |
CACO-2 | -4.447 |
MDCK | 0.0000202 |
BBB | 0.935 |
PPB | 0.895371 |
VDSS | 0.822 |
FU | 0.0740962 |
CYP1A2-inh | 0.983 |
CYP1A2-sub | 0.781 |
CYP2c19-inh | 0.887 |
CYP2c19-sub | 0.421 |
CYP2c9-inh | 0.635 |
CYP2c9-sub | 0.947 |
CYP2d6-inh | 0.592 |
CYP2d6-sub | 0.858 |
CYP3a4-inh | 0.633 |
CYP3a4-sub | 0.428 |
CL | 10.026 |
T12 | 0.445 |
hERG | 0.081 |
Ames | 0.201 |
ROA | 0.018 |
SkinSen | 0.945 |
Carcinogencity | 0.663 |
EI | 0.988 |
Respiratory | 0.086 |
NR-Aromatase | 0.064 |
Antiviral | No |
Prediction | 0.646248 |