Chemoinformaics analysis of Ethylcinnamate
Molecular Weight | 176.215 | nRot | 3 |
Heavy Atom Molecular Weight | 164.119 | nRig | 8 |
Exact Molecular Weight | 176.084 | nRing | 1 |
Solubility: LogS | -3.149 | nHRing | 0 |
Solubility: LogP | 2.694 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | 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 | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 27.9755 |
nHD | 0 | BPOL | 14.6425 |
QED | 0.521 |
Synth | 1.585 |
Natural Product Likeliness | 0.082 |
NR-PPAR-gamma | 0.792 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.015 |
HIA | 0.008 |
CACO-2 | -4.374 |
MDCK | 0.0000273 |
BBB | 0.97 |
PPB | 0.880403 |
VDSS | 0.69 |
FU | 0.101916 |
CYP1A2-inh | 0.991 |
CYP1A2-sub | 0.162 |
CYP2c19-inh | 0.851 |
CYP2c19-sub | 0.172 |
CYP2c9-inh | 0.577 |
CYP2c9-sub | 0.913 |
CYP2d6-inh | 0.152 |
CYP2d6-sub | 0.426 |
CYP3a4-inh | 0.148 |
CYP3a4-sub | 0.244 |
CL | 9.726 |
T12 | 0.582 |
hERG | 0.025 |
Ames | 0.075 |
ROA | 0.012 |
SkinSen | 0.941 |
Carcinogencity | 0.519 |
EI | 0.992 |
Respiratory | 0.07 |
NR-Aromatase | 0.047 |
Antiviral | No |
Prediction | 0.712407 |