Chemoinformaics analysis of Ethyl-P-Methoxy Cinnamate
Molecular Weight | 309.365 | nRot | 6 |
Heavy Atom Molecular Weight | 290.213 | nRig | 15 |
Exact Molecular Weight | 309.137 | nRing | 2 |
Solubility: LogS | -4.932 | nHRing | 0 |
Solubility: LogP | 4.181 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 3 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 47.9051 |
nHD | 0 | BPOL | 24.5409 |
QED | 0.46 |
Synth | 2.308 |
Natural Product Likeliness | -0.551 |
NR-PPAR-gamma | 0.662 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.994 |
Pgp-sub | 0.006 |
HIA | 0.007 |
CACO-2 | -4.837 |
MDCK | 0.0000225 |
BBB | 0.462 |
PPB | 0.983065 |
VDSS | 1.927 |
FU | 0.017831 |
CYP1A2-inh | 0.963 |
CYP1A2-sub | 0.932 |
CYP2c19-inh | 0.914 |
CYP2c19-sub | 0.146 |
CYP2c9-inh | 0.911 |
CYP2c9-sub | 0.861 |
CYP2d6-inh | 0.444 |
CYP2d6-sub | 0.902 |
CYP3a4-inh | 0.429 |
CYP3a4-sub | 0.428 |
CL | 3.648 |
T12 | 0.283 |
hERG | 0.555 |
Ames | 0.886 |
ROA | 0.076 |
SkinSen | 0.94 |
Carcinogencity | 0.674 |
EI | 0.452 |
Respiratory | 0.845 |
NR-Aromatase | 0.608 |
Antiviral | No |
Prediction | 0.657177 |