Chemoinformaics analysis of Methyl 4-methoxycinnamate
Molecular Weight | 192.214 | nRot | 3 |
Heavy Atom Molecular Weight | 180.118 | nRig | 8 |
Exact Molecular Weight | 192.079 | nRing | 1 |
Solubility: LogS | -2.837 | nHRing | 0 |
Solubility: LogP | 2.688 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | 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 | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 28.7775 |
nHD | 0 | BPOL | 16.3785 |
QED | 0.542 |
Synth | 1.648 |
Natural Product Likeliness | 0.318 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.521 |
Pgp-sub | 0.002 |
HIA | 0.008 |
CACO-2 | -4.489 |
MDCK | 0.0000236 |
BBB | 0.992 |
PPB | 0.905853 |
VDSS | 0.719 |
FU | 0.0887565 |
CYP1A2-inh | 0.977 |
CYP1A2-sub | 0.939 |
CYP2c19-inh | 0.879 |
CYP2c19-sub | 0.82 |
CYP2c9-inh | 0.548 |
CYP2c9-sub | 0.849 |
CYP2d6-inh | 0.149 |
CYP2d6-sub | 0.888 |
CYP3a4-inh | 0.222 |
CYP3a4-sub | 0.506 |
CL | 9.739 |
T12 | 0.822 |
hERG | 0.174 |
Ames | 0.446 |
ROA | 0.316 |
SkinSen | 0.953 |
Carcinogencity | 0.416 |
EI | 0.572 |
Respiratory | 0.778 |
NR-Aromatase | 0.05 |
Antiviral | No |
Prediction | 0.701208 |